GENERAL INFO

Title: 000229683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H26O6S2
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: -1718.71306394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0298 -0.0056 -1.8162 1.8165

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8231 -153.5374 -148.7979 -44.1070 -0.5073 -0.1055

JOB |

Energies

Energy Value Units
SCF Done: -1718.71306481 Eh
Zero-point correction 0.375087 Eh
Thermal correction to Energy 0.403193 Eh
Thermal correction to Enthalpy 0.404137 Eh
Thermal correction to Gibbs Free Energy 0.306957 Eh
Sum of electronic and zero-point Energies -1718.337978 Eh
Sum of electronic and thermal Energies -1718.309872 Eh
Sum of electronic and thermal Enthalpies -1718.308928 Eh
Sum of electronic and thermal Free Energies -1718.406108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0322 0.0449 -1.8157 1.8165

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9594 -152.4009 -148.2822 -44.8951 -0.4077 -0.0542

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