GENERAL INFO

Title: 000145029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -1187.22803960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0116 2.8745 0.6349 2.9438

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5457 -94.5610 -92.9727 -0.0750 0.3234 -0.7505

JOB |

Energies

Energy Value Units
SCF Done: -1187.22815284 Eh
Zero-point correction 0.253666 Eh
Thermal correction to Energy 0.269201 Eh
Thermal correction to Enthalpy 0.270145 Eh
Thermal correction to Gibbs Free Energy 0.212677 Eh
Sum of electronic and zero-point Energies -1186.974487 Eh
Sum of electronic and thermal Energies -1186.958952 Eh
Sum of electronic and thermal Enthalpies -1186.958008 Eh
Sum of electronic and thermal Free Energies -1187.015476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0033 -2.9432 0.0055 2.9432

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5482 -93.4122 -92.7307 -0.0261 -0.3505 0.0298

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