GENERAL INFO

Title: 000249145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22O12S2
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: -2167.20145196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0286 0.3081 2.0490 2.0723

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4350 -194.0794 -160.7640 31.1590 -4.4401 4.4667

JOB |

Energies

Energy Value Units
SCF Done: -2167.20097315 Eh
Zero-point correction 0.353596 Eh
Thermal correction to Energy 0.386097 Eh
Thermal correction to Enthalpy 0.387041 Eh
Thermal correction to Gibbs Free Energy 0.285804 Eh
Sum of electronic and zero-point Energies -2166.847377 Eh
Sum of electronic and thermal Energies -2166.814877 Eh
Sum of electronic and thermal Enthalpies -2166.813932 Eh
Sum of electronic and thermal Free Energies -2166.915169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0341 -0.0254 -2.0717 2.0721

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8820 -186.2180 -160.7205 -37.5564 0.7809 0.7214

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