GENERAL INFO

Title: /S9/S9_opt s9_int1o
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3288
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: -4005.40470337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7529 -2.5105 2.4257 5.8972

Quadrupole moment

XX YY ZZ XY XZ YZ
-382.9393 -227.0235 -193.4842 75.0737 22.6717 -11.9331

JOB |

Energies

Energy Value Units
SCF Done: -4005.40470337 Eh
Zero-point correction 0.134799 Eh
Thermal correction to Energy 0.157557 Eh
Thermal correction to Enthalpy 0.158501 Eh
Thermal correction to Gibbs Free Energy 0.073746 Eh
Sum of electronic and zero-point Energies -4005.269904 Eh
Sum of electronic and thermal Energies -4005.247146 Eh
Sum of electronic and thermal Enthalpies -4005.246202 Eh
Sum of electronic and thermal Free Energies -4005.330958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7529 -2.5105 2.4257 5.8972

Quadrupole moment

XX YY ZZ XY XZ YZ
-382.9392 -227.0235 -193.4842 75.0737 22.6717 -11.9331

Report data Creative Commons License
This HTML file Creative Commons License