GENERAL INFO

Title: /S9/S9_opt s9_int4o
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3286
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: -4005.47420927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3061 -7.5017 -6.7867 10.6426

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.0342 -253.0847 -216.9969 16.9198 -9.8050 -1.4354

JOB |

Energies

Energy Value Units
SCF Done: -4005.47420927 Eh
Zero-point correction 0.137251 Eh
Thermal correction to Energy 0.159322 Eh
Thermal correction to Enthalpy 0.160266 Eh
Thermal correction to Gibbs Free Energy 0.081322 Eh
Sum of electronic and zero-point Energies -4005.336959 Eh
Sum of electronic and thermal Energies -4005.314888 Eh
Sum of electronic and thermal Enthalpies -4005.313943 Eh
Sum of electronic and thermal Free Energies -4005.392887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3061 -7.5017 -6.7867 10.6426

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.0342 -253.0847 -216.9969 16.9198 -9.8050 -1.4354

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