GENERAL INFO

Title: 000231901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12OS
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: -708.620250867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1049 -0.5418 -0.1023 0.5612

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4660 -62.3769 -57.8230 4.3181 -3.2194 2.4240

JOB |

Energies

Energy Value Units
SCF Done: -708.620194220 Eh
Zero-point correction 0.170533 Eh
Thermal correction to Energy 0.179601 Eh
Thermal correction to Enthalpy 0.180545 Eh
Thermal correction to Gibbs Free Energy 0.137149 Eh
Sum of electronic and zero-point Energies -708.449661 Eh
Sum of electronic and thermal Energies -708.440593 Eh
Sum of electronic and thermal Enthalpies -708.439649 Eh
Sum of electronic and thermal Free Energies -708.483045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2096 0.5032 -0.1352 0.5616

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9036 -60.1523 -57.4069 6.2869 3.5049 -1.3288

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