GENERAL INFO

Title: /S9/S9_opt s9_int3oa
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3287
Program: Gaussian 16 ES64L-G16RevA.03
Author: Villares, Mario
Formula: C9H6OS9
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: -2 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: -4005.47357924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0039 5.3698 -2.0390 7.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-403.8960 -198.8942 -189.8951 48.4884 27.9388 -2.8537

JOB |

Energies

Energy Value Units
SCF Done: -4005.47357924 Eh
Zero-point correction 0.136860 Eh
Thermal correction to Energy 0.159177 Eh
Thermal correction to Enthalpy 0.160121 Eh
Thermal correction to Gibbs Free Energy 0.079079 Eh
Sum of electronic and zero-point Energies -4005.336719 Eh
Sum of electronic and thermal Energies -4005.314402 Eh
Sum of electronic and thermal Enthalpies -4005.313458 Eh
Sum of electronic and thermal Free Energies -4005.394501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0039 5.3698 -2.0390 7.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-403.8960 -198.8943 -189.8951 48.4884 27.9388 -2.8537

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