GENERAL INFO

Title: 000241740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146958
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: -708.574400684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6834 -0.7861 -0.0614 1.8589

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9807 -56.1384 -62.7857 1.3880 4.6307 0.1676

JOB |

Energies

Energy Value Units
SCF Done: -708.574358916 Eh
Zero-point correction 0.167837 Eh
Thermal correction to Energy 0.178152 Eh
Thermal correction to Enthalpy 0.179096 Eh
Thermal correction to Gibbs Free Energy 0.131299 Eh
Sum of electronic and zero-point Energies -708.406522 Eh
Sum of electronic and thermal Energies -708.396207 Eh
Sum of electronic and thermal Enthalpies -708.395263 Eh
Sum of electronic and thermal Free Energies -708.443060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7165 0.1158 0.7049 1.8592

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6736 -61.4606 -56.8123 5.5386 1.9112 -1.1630

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