GENERAL INFO

Title: sulfonamidePh-
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486433
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ahmed, Yusef
Formula: C7H8NOS
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: -799.343628962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9511 -2.6716 5.0146 11.4590

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1220 -77.8805 -74.6194 5.9983 -10.0589 1.9611

JOB |

Energies

Energy Value Units
SCF Done: -799.343628962 Eh
Zero-point correction 0.136252 Eh
Thermal correction to Energy 0.145632 Eh
Thermal correction to Enthalpy 0.146576 Eh
Thermal correction to Gibbs Free Energy 0.101213 Eh
Sum of electronic and zero-point Energies -799.207377 Eh
Sum of electronic and thermal Energies -799.197997 Eh
Sum of electronic and thermal Enthalpies -799.197053 Eh
Sum of electronic and thermal Free Energies -799.242416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9511 -2.6716 5.0146 11.4590

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1220 -77.8805 -74.6194 5.9984 -10.0589 1.9611

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