GENERAL INFO

Title: /S2F/SF2_opt f2_1ts3oa
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3397
Program: Gaussian 16 ES64L-G16RevA.03
Author: Villares, Mario
Formula: C9H6FOS2
Calculation type: Geometry optimization Minimum
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

Frozen section

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: -1317.85900142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4823 -11.1803 2.0096 11.6275

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0493 -122.8448 -88.5736 -20.2851 2.9710 7.8711

JOB |

Energies

Energy Value Units
SCF Done: -1317.85900142 Eh
Zero-point correction 0.125916 Eh
Thermal correction to Energy 0.138485 Eh
Thermal correction to Enthalpy 0.139430 Eh
Thermal correction to Gibbs Free Energy 0.084303 Eh
Sum of electronic and zero-point Energies -1317.733086 Eh
Sum of electronic and thermal Energies -1317.720516 Eh
Sum of electronic and thermal Enthalpies -1317.719572 Eh
Sum of electronic and thermal Free Energies -1317.774698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4823 -11.1803 2.0096 11.6275

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0493 -122.8449 -88.5736 -20.2851 2.9710 7.8711

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