GENERAL INFO

Title: sulfonamidePh
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486359
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ahmed, Yusef
Formula: C7H9NOS
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: -799.870142911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2207 -0.9878 -4.6531 5.2496

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1445 -66.8011 -69.1598 4.6259 7.1534 1.1188

JOB |

Energies

Energy Value Units
SCF Done: -799.870142911 Eh
Zero-point correction 0.148762 Eh
Thermal correction to Energy 0.158315 Eh
Thermal correction to Enthalpy 0.159259 Eh
Thermal correction to Gibbs Free Energy 0.113789 Eh
Sum of electronic and zero-point Energies -799.721381 Eh
Sum of electronic and thermal Energies -799.711828 Eh
Sum of electronic and thermal Enthalpies -799.710884 Eh
Sum of electronic and thermal Free Energies -799.756354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2207 -0.9878 -4.6531 5.2496

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1446 -66.8011 -69.1598 4.6259 7.1534 1.1188

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