GENERAL INFO

Title: /140 140_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477049
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C2H9BS
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
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: -504.421646693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9063 -0.0213 -0.1238 4.9079

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0657 -31.8635 -37.3377 0.0447 1.8688 -0.0080

JOB |

Energies

Energy Value Units
SCF Done: -504.421646693 Eh
Zero-point correction 0.107509 Eh
Thermal correction to Energy 0.114418 Eh
Thermal correction to Enthalpy 0.115362 Eh
Thermal correction to Gibbs Free Energy 0.077967 Eh
Sum of electronic and zero-point Energies -504.314138 Eh
Sum of electronic and thermal Energies -504.307229 Eh
Sum of electronic and thermal Enthalpies -504.306285 Eh
Sum of electronic and thermal Free Energies -504.343679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9063 -0.0213 -0.1238 4.9079

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0657 -31.8635 -37.3377 0.0447 1.8688 -0.0080

JOB |

Energies

Energy Value Units
SCF Done: -504.683923218 Eh

Energy Value Units
HF -504.6839232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7295 -0.0205 -0.0816 4.7302

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8009 -31.9935 -37.4815 0.0433 1.7505 -0.0075

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