GENERAL INFO

Title: 000094118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 O 2 S 2
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: -1418.42019179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1264 -1.5066 0.5761 1.9673

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1608 -118.1093 -112.4500 -21.7530 -36.9232 -3.6500

JOB |

Energies

Energy Value Units
SCF Done: -1418.42007788 Eh
Zero-point correction 0.362625 Eh
Thermal correction to Energy 0.384733 Eh
Thermal correction to Enthalpy 0.385677 Eh
Thermal correction to Gibbs Free Energy 0.305364 Eh
Sum of electronic and zero-point Energies -1418.057453 Eh
Sum of electronic and thermal Energies -1418.035345 Eh
Sum of electronic and thermal Enthalpies -1418.034401 Eh
Sum of electronic and thermal Free Energies -1418.114714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1287 1.5505 0.4392 1.9675

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8162 -112.4239 -116.4978 -5.0716 42.4393 -3.8894

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