GENERAL INFO

Title: /S9H/S9H_opt f9_1int1o_3
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3274
Program: Gaussian 16 ES64L-G16RevA.03
Author: Villares, Mario
Formula: C9H7OS9
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: -4005.86609046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.8183 8.5270 3.9049 18.3896

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.8818 -189.5458 -185.0504 26.2092 12.9378 -5.4742

JOB |

Energies

Energy Value Units
SCF Done: -4005.86609046 Eh
Zero-point correction 0.143757 Eh
Thermal correction to Energy 0.167005 Eh
Thermal correction to Enthalpy 0.167949 Eh
Thermal correction to Gibbs Free Energy 0.081228 Eh
Sum of electronic and zero-point Energies -4005.722334 Eh
Sum of electronic and thermal Energies -4005.699086 Eh
Sum of electronic and thermal Enthalpies -4005.698142 Eh
Sum of electronic and thermal Free Energies -4005.784863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.8183 8.5270 3.9049 18.3896

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.8818 -189.5458 -185.0504 26.2092 12.9378 -5.4742

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