GENERAL INFO

Title: benzenesulfO_OH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486381
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ahmed, Yusef
Formula: C6H6O2S
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -780.479514364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1349 -3.1587 -1.0520 3.9550

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7479 -54.8055 -62.1165 -9.4386 -1.2758 1.7921

JOB |

Energies

Energy Value Units
SCF Done: -780.479514364 Eh
Zero-point correction 0.109345 Eh
Thermal correction to Energy 0.117505 Eh
Thermal correction to Enthalpy 0.118449 Eh
Thermal correction to Gibbs Free Energy 0.075634 Eh
Sum of electronic and zero-point Energies -780.370170 Eh
Sum of electronic and thermal Energies -780.362010 Eh
Sum of electronic and thermal Enthalpies -780.361066 Eh
Sum of electronic and thermal Free Energies -780.403881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1349 -3.1587 -1.0520 3.9550

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7479 -54.8055 -62.1165 -9.4386 -1.2758 1.7921

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