GENERAL INFO

Title: 000248105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H24O2S2
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: -1417.10720493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4875 -3.8017 1.2041 6.7835

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1037 -123.3472 -119.8904 29.9665 -6.4850 -4.8993

JOB |

Energies

Energy Value Units
SCF Done: -1417.10713294 Eh
Zero-point correction 0.340180 Eh
Thermal correction to Energy 0.360487 Eh
Thermal correction to Enthalpy 0.361431 Eh
Thermal correction to Gibbs Free Energy 0.286955 Eh
Sum of electronic and zero-point Energies -1416.766953 Eh
Sum of electronic and thermal Energies -1416.746646 Eh
Sum of electronic and thermal Enthalpies -1416.745702 Eh
Sum of electronic and thermal Free Energies -1416.820178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5326 3.4862 -1.8027 6.7833

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5197 -124.3897 -118.2042 -26.8939 10.3979 -4.3282

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