GENERAL INFO

Title: benzenesulfonamide-
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486372
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ahmed, Yusef
Formula: C6H6NO2S
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: -835.281538919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4680 -1.4228 0.7290 10.5893

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4265 -71.2261 -74.7861 -3.1376 0.5193 -2.5086

JOB |

Energies

Energy Value Units
SCF Done: -835.281538919 Eh
Zero-point correction 0.114106 Eh
Thermal correction to Energy 0.122696 Eh
Thermal correction to Enthalpy 0.123640 Eh
Thermal correction to Gibbs Free Energy 0.079647 Eh
Sum of electronic and zero-point Energies -835.167433 Eh
Sum of electronic and thermal Energies -835.158843 Eh
Sum of electronic and thermal Enthalpies -835.157899 Eh
Sum of electronic and thermal Free Energies -835.201892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4680 -1.4228 0.7290 10.5893

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4265 -71.2261 -74.7861 -3.1376 0.5193 -2.5086

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