GENERAL INFO

Title: /SF/SF_opt f_1int1n
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3266
Program: Gaussian 16 ES64L-G16RevA.03
Author: Villares, Mario
Formula: C9H6FOS
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

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: -919.685666224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6617 3.9830 -1.6837 9.6812

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5327 -87.7450 -82.7055 17.1038 -3.8736 -3.0777

JOB |

Energies

Energy Value Units
SCF Done: -919.685666224 Eh
Zero-point correction 0.124227 Eh
Thermal correction to Energy 0.135496 Eh
Thermal correction to Enthalpy 0.136440 Eh
Thermal correction to Gibbs Free Energy 0.085799 Eh
Sum of electronic and zero-point Energies -919.561439 Eh
Sum of electronic and thermal Energies -919.550170 Eh
Sum of electronic and thermal Enthalpies -919.549226 Eh
Sum of electronic and thermal Free Energies -919.599867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6617 3.9830 -1.6837 9.6812

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5327 -87.7450 -82.7055 17.1038 -3.8736 -3.0777

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