GENERAL INFO

Title: benzenesulfO_O-
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486377
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ahmed, Yusef
Formula: C6H5O2S
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -779.990205389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6095 -0.0775 -1.9137 9.7985

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5956 -66.6497 -64.4873 -0.1211 -4.8893 0.5134

JOB |

Energies

Energy Value Units
SCF Done: -779.990205389 Eh
Zero-point correction 0.097572 Eh
Thermal correction to Energy 0.105239 Eh
Thermal correction to Enthalpy 0.106183 Eh
Thermal correction to Gibbs Free Energy 0.064407 Eh
Sum of electronic and zero-point Energies -779.892633 Eh
Sum of electronic and thermal Energies -779.884966 Eh
Sum of electronic and thermal Enthalpies -779.884022 Eh
Sum of electronic and thermal Free Energies -779.925798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6095 -0.0775 -1.9137 9.7985

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5956 -66.6497 -64.4873 -0.1211 -4.8893 0.5134

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