GENERAL INFO

Title: /BzSH BzSH_Reactant
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328039
Program: Gaussian 16 ES64L-G16RevC.01
Author: Rodriguez, Sindy
Formula: C7H8S
Calculation type: Geometry optimization Minimum
Method(s): RM062X
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: -669.720711615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2226 0.6582 0.3237 1.4258

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6228 -51.5508 -55.8733 -1.2203 -2.8724 -1.4677

JOB |

Energies

Energy Value Units
SCF Done: -669.720711615 Eh
Zero-point correction 0.128803 Eh
Thermal correction to Energy 0.136429 Eh
Thermal correction to Enthalpy 0.137373 Eh
Thermal correction to Gibbs Free Energy 0.095349 Eh
Sum of electronic and zero-point Energies -669.591908 Eh
Sum of electronic and thermal Energies -669.584282 Eh
Sum of electronic and thermal Enthalpies -669.583338 Eh
Sum of electronic and thermal Free Energies -669.625363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2226 0.6582 0.3237 1.4258

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6228 -51.5508 -55.8733 -1.2203 -2.8724 -1.4677

Report data Creative Commons License
This HTML file Creative Commons License