GENERAL INFO

Title: /S2F/SF2_opt f2_1ts4ob
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3390
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: -1317.85637768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9949 -6.3862 -0.4348 11.8688

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4775 -99.6193 -99.9579 -6.2069 1.4555 7.7336

JOB |

Energies

Energy Value Units
SCF Done: -1317.85637768 Eh
Zero-point correction 0.126736 Eh
Thermal correction to Energy 0.138651 Eh
Thermal correction to Enthalpy 0.139595 Eh
Thermal correction to Gibbs Free Energy 0.087078 Eh
Sum of electronic and zero-point Energies -1317.729642 Eh
Sum of electronic and thermal Energies -1317.717727 Eh
Sum of electronic and thermal Enthalpies -1317.716783 Eh
Sum of electronic and thermal Free Energies -1317.769299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9949 -6.3862 -0.4348 11.8688

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4775 -99.6193 -99.9579 -6.2069 1.4555 7.7336

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