GENERAL INFO

Title: /Redox Nu_
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C6H5O2S
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -780.350233525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-23.5571 -39.2295 -43.7950 63.3395

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.7442 -384.5756 -463.7937 -191.0720 -215.0748 -356.9355

JOB |

Energies

Energy Value Units
SCF Done: -780.350233525 Eh
Zero-point correction 0.097873 Eh
Thermal correction to Energy 0.105534 Eh
Thermal correction to Enthalpy 0.106478 Eh
Thermal correction to Gibbs Free Energy 0.064653 Eh
Sum of electronic and zero-point Energies -780.252361 Eh
Sum of electronic and thermal Energies -780.244700 Eh
Sum of electronic and thermal Enthalpies -780.243756 Eh
Sum of electronic and thermal Free Energies -780.285581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-23.5571 -39.2295 -43.7950 63.3395

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.7442 -384.5756 -463.7937 -191.0720 -215.0748 -356.9355

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