GENERAL INFO

Title: /pKb 56
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446099
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C10H13NO2S
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: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -991.448061063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2228 -0.9028 -1.4597 4.5583

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0191 -89.6799 -59.7984 11.4055 -22.8928 -4.9399

JOB |

Energies

Energy Value Units
SCF Done: -991.448061063 Eh
Zero-point correction 0.221057 Eh
Thermal correction to Energy 0.233932 Eh
Thermal correction to Enthalpy 0.234876 Eh
Thermal correction to Gibbs Free Energy 0.179147 Eh
Sum of electronic and zero-point Energies -991.227004 Eh
Sum of electronic and thermal Energies -991.214129 Eh
Sum of electronic and thermal Enthalpies -991.213185 Eh
Sum of electronic and thermal Free Energies -991.268914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2228 -0.9028 -1.4597 4.5583

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0191 -89.6799 -59.7984 11.4054 -22.8928 -4.9399

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