GENERAL INFO

Title: benzenesulfonamide
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486403
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ahmed, Yusef
Formula: C6H7NO2S
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: -835.785681946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1327 0.1178 4.0457 5.1182

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4170 -64.2484 -65.7868 -1.7687 -10.0077 -0.6152

JOB |

Energies

Energy Value Units
SCF Done: -835.785681946 Eh
Zero-point correction 0.127040 Eh
Thermal correction to Energy 0.136104 Eh
Thermal correction to Enthalpy 0.137048 Eh
Thermal correction to Gibbs Free Energy 0.091788 Eh
Sum of electronic and zero-point Energies -835.658642 Eh
Sum of electronic and thermal Energies -835.649578 Eh
Sum of electronic and thermal Enthalpies -835.648634 Eh
Sum of electronic and thermal Free Energies -835.693894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1327 0.1178 4.0457 5.1182

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4170 -64.2484 -65.7868 -1.7687 -10.0077 -0.6152

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