GENERAL INFO

Title: 000284473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H26O4S2
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: -1568.47166891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0005 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8247 -138.0057 -140.0610 -42.6865 -0.1158 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -1568.47168137 Eh
Zero-point correction 0.364122 Eh
Thermal correction to Energy 0.389053 Eh
Thermal correction to Enthalpy 0.389997 Eh
Thermal correction to Gibbs Free Energy 0.307873 Eh
Sum of electronic and zero-point Energies -1568.107559 Eh
Sum of electronic and thermal Energies -1568.082628 Eh
Sum of electronic and thermal Enthalpies -1568.081684 Eh
Sum of electronic and thermal Free Energies -1568.163808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0005 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1717 -139.6586 -140.0610 -41.7886 -0.0053 0.0006

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