GENERAL INFO

Title: /pKb 56H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446100
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C10H14NO2S
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -991.852796705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8724 10.7328 -31.5663 33.8542

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7493 -49.3668 141.3957 9.5619 -27.4218 -83.0917

JOB |

Energies

Energy Value Units
SCF Done: -991.852796705 Eh
Zero-point correction 0.235098 Eh
Thermal correction to Energy 0.247951 Eh
Thermal correction to Enthalpy 0.248896 Eh
Thermal correction to Gibbs Free Energy 0.194409 Eh
Sum of electronic and zero-point Energies -991.617699 Eh
Sum of electronic and thermal Energies -991.604845 Eh
Sum of electronic and thermal Enthalpies -991.603901 Eh
Sum of electronic and thermal Free Energies -991.658388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8724 10.7328 -31.5663 33.8542

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7493 -49.3668 141.3957 9.5619 -27.4218 -83.0917

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