GENERAL INFO

Title: /S2F/SF2_opt f2_1ts4oa
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3398
Program: Gaussian 16 ES64L-G16RevA.03
Author: Villares, Mario
Formula: C9H6FOS2
Calculation type: Geometry optimization TS
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -1317.89698646 Eh
Zero-point correction 0.127871 Eh
Thermal correction to Energy 0.139154 Eh
Thermal correction to Enthalpy 0.140099 Eh
Thermal correction to Gibbs Free Energy 0.088786 Eh
Sum of electronic and zero-point Energies -1317.769115 Eh
Sum of electronic and thermal Energies -1317.757832 Eh
Sum of electronic and thermal Enthalpies -1317.756888 Eh
Sum of electronic and thermal Free Energies -1317.808200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4466 -4.0470 -3.1106 10.7374

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7761 -115.2631 -93.2736 -10.7931 -2.8937 -5.4276

JOB |

Energies

Energy Value Units
SCF Done: -1317.89698646 Eh
Zero-point correction 0.127871 Eh
Thermal correction to Energy 0.139154 Eh
Thermal correction to Enthalpy 0.140099 Eh
Thermal correction to Gibbs Free Energy 0.088786 Eh
Sum of electronic and zero-point Energies -1317.769115 Eh
Sum of electronic and thermal Energies -1317.757832 Eh
Sum of electronic and thermal Enthalpies -1317.756888 Eh
Sum of electronic and thermal Free Energies -1317.808200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4466 -4.0470 -3.1106 10.7374

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7761 -115.2631 -93.2736 -10.7931 -2.8937 -5.4276

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