GENERAL INFO

Title: 000105875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86599
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: -1019.27646235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2933 -0.3579 -1.3305 1.8897

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1797 -110.7851 -100.9947 -1.8676 6.2487 -2.1879

JOB |

Energies

Energy Value Units
SCF Done: -1019.27641038 Eh
Zero-point correction 0.337145 Eh
Thermal correction to Energy 0.356744 Eh
Thermal correction to Enthalpy 0.357689 Eh
Thermal correction to Gibbs Free Energy 0.284437 Eh
Sum of electronic and zero-point Energies -1018.939266 Eh
Sum of electronic and thermal Energies -1018.919666 Eh
Sum of electronic and thermal Enthalpies -1018.918722 Eh
Sum of electronic and thermal Free Energies -1018.991973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2961 -0.1645 1.3653 1.8897

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3933 -110.0199 -101.5560 3.8729 5.4443 3.6083

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