GENERAL INFO

Title: /S2F/SF2_opt f2_1ts1n
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3393
Program: Gaussian 16 ES64L-G16RevA.03
Author: Villares, Mario
Formula: C9H6FOS2
Calculation type: Geometry optimization TS
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 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: -1317.82745711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1625 -4.1915 1.3231 8.4036

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8993 -119.1005 -86.8626 3.6473 0.9733 -0.4811

JOB |

Energies

Energy Value Units
SCF Done: -1317.82745711 Eh
Zero-point correction 0.124728 Eh
Thermal correction to Energy 0.136941 Eh
Thermal correction to Enthalpy 0.137885 Eh
Thermal correction to Gibbs Free Energy 0.083328 Eh
Sum of electronic and zero-point Energies -1317.702729 Eh
Sum of electronic and thermal Energies -1317.690517 Eh
Sum of electronic and thermal Enthalpies -1317.689572 Eh
Sum of electronic and thermal Free Energies -1317.744129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1625 -4.1915 1.3231 8.4036

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8993 -119.1005 -86.8626 3.6473 0.9733 -0.4811

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