GENERAL INFO

Title: 000084733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 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: -1182.89554566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5817 -4.7017 1.2183 5.1080

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5782 -82.2800 -76.0044 2.4141 3.7977 3.9555

JOB |

Energies

Energy Value Units
SCF Done: -1182.89552252 Eh
Zero-point correction 0.191859 Eh
Thermal correction to Energy 0.205415 Eh
Thermal correction to Enthalpy 0.206359 Eh
Thermal correction to Gibbs Free Energy 0.148964 Eh
Sum of electronic and zero-point Energies -1182.703664 Eh
Sum of electronic and thermal Energies -1182.690107 Eh
Sum of electronic and thermal Enthalpies -1182.689163 Eh
Sum of electronic and thermal Free Energies -1182.746559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0914 4.8349 1.2354 5.1082

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3424 -79.3209 -76.1749 0.3293 -3.9280 -3.2133

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