GENERAL INFO

Title: 000105402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86780
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: -1019.27901040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9729 0.0890 0.0148 1.9750

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0024 -110.3820 -100.5295 4.3384 0.1413 -0.0764

JOB |

Energies

Energy Value Units
SCF Done: -1019.27900654 Eh
Zero-point correction 0.337763 Eh
Thermal correction to Energy 0.358144 Eh
Thermal correction to Enthalpy 0.359088 Eh
Thermal correction to Gibbs Free Energy 0.283905 Eh
Sum of electronic and zero-point Energies -1018.941243 Eh
Sum of electronic and thermal Energies -1018.920862 Eh
Sum of electronic and thermal Enthalpies -1018.919918 Eh
Sum of electronic and thermal Free Energies -1018.995102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9745 0.0439 0.0105 1.9750

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4697 -110.1758 -100.5286 4.2522 0.0905 0.0191

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