GENERAL INFO

Title: 000138353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -633.449350770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4112 1.5686 -0.0436 2.1104

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3811 -51.5410 -54.8214 1.8337 -0.0858 -0.0591

JOB |

Energies

Energy Value Units
SCF Done: -633.449350647 Eh
Zero-point correction 0.163184 Eh
Thermal correction to Energy 0.173197 Eh
Thermal correction to Enthalpy 0.174141 Eh
Thermal correction to Gibbs Free Energy 0.126354 Eh
Sum of electronic and zero-point Energies -633.286167 Eh
Sum of electronic and thermal Energies -633.276154 Eh
Sum of electronic and thermal Enthalpies -633.275209 Eh
Sum of electronic and thermal Free Energies -633.322996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4359 1.5466 0.0003 2.1104

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2337 -51.2069 -54.8222 -1.6141 -0.0053 -0.0204

Report data Creative Commons License
This HTML file Creative Commons License