GENERAL INFO

Title: 000059229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 O 2 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: -1019.25730756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4409 -2.9585 -0.3457 3.0111

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3048 -98.9896 -105.3847 -0.3083 3.0237 -1.8149

JOB |

Energies

Energy Value Units
SCF Done: -1019.25719327 Eh
Zero-point correction 0.340283 Eh
Thermal correction to Energy 0.359419 Eh
Thermal correction to Enthalpy 0.360363 Eh
Thermal correction to Gibbs Free Energy 0.289221 Eh
Sum of electronic and zero-point Energies -1018.916910 Eh
Sum of electronic and thermal Energies -1018.897774 Eh
Sum of electronic and thermal Enthalpies -1018.896830 Eh
Sum of electronic and thermal Free Energies -1018.967972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2204 3.0025 -0.0377 3.0109

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5033 -98.6341 -104.6908 0.6206 -3.4876 2.0151

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