GENERAL INFO

Title: 000234807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137923
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: -708.615509747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7029 1.2052 0.4471 1.4651

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2074 -61.7074 -56.7711 5.1744 -1.5396 0.1782

JOB |

Energies

Energy Value Units
SCF Done: -708.615527295 Eh
Zero-point correction 0.170927 Eh
Thermal correction to Energy 0.180275 Eh
Thermal correction to Enthalpy 0.181219 Eh
Thermal correction to Gibbs Free Energy 0.135810 Eh
Sum of electronic and zero-point Energies -708.444600 Eh
Sum of electronic and thermal Energies -708.435252 Eh
Sum of electronic and thermal Enthalpies -708.434308 Eh
Sum of electronic and thermal Free Energies -708.479718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6178 1.2417 -0.4726 1.4653

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0919 -60.5720 -56.7580 -5.8363 -1.4487 -0.1797

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