GENERAL INFO

Title: PhO2S-OH
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2740
Program: Gaussian 16 ES64L-G16RevA.03
Author: Nuñez Rapan, Gonzalo Dario
Formula: C6H6O3S
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: -855.728945260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1941 0.0003 2.5390 6.6943

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1104 -64.8587 -71.3722 -0.0010 -9.9889 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -855.728945260 Eh
Zero-point correction 0.112051 Eh
Thermal correction to Energy 0.121684 Eh
Thermal correction to Enthalpy 0.122629 Eh
Thermal correction to Gibbs Free Energy 0.075804 Eh
Sum of electronic and zero-point Energies -855.616894 Eh
Sum of electronic and thermal Energies -855.607261 Eh
Sum of electronic and thermal Enthalpies -855.606317 Eh
Sum of electronic and thermal Free Energies -855.653142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1941 0.0003 2.5390 6.6943

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1104 -64.8587 -71.3722 -0.0010 -9.9889 0.0005

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