GENERAL INFO

Title: PhO2S-OK
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2741
Program: Gaussian 16 ES64L-G16RevA.03
Author: Nuñez Rapan, Gonzalo Dario
Formula: C6H5O3KS
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: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1455.15988057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2640 -10.7373 -1.3317 11.6294

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.1727 -78.1578 -90.3093 -18.0589 -1.6963 -1.2343

JOB |

Energies

Energy Value Units
SCF Done: -1455.15988057 Eh
Zero-point correction 0.102052 Eh
Thermal correction to Energy 0.112939 Eh
Thermal correction to Enthalpy 0.113883 Eh
Thermal correction to Gibbs Free Energy 0.062664 Eh
Sum of electronic and zero-point Energies -1455.057829 Eh
Sum of electronic and thermal Energies -1455.046942 Eh
Sum of electronic and thermal Enthalpies -1455.045998 Eh
Sum of electronic and thermal Free Energies -1455.097217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2640 -10.7373 -1.3317 11.6294

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.1727 -78.1578 -90.3093 -18.0589 -1.6963 -1.2343

Report data Creative Commons License
This HTML file Creative Commons License