GENERAL INFO

Title: 000240637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H24O4S2
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: -1529.19709994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0053 1.3195 -0.0254 1.3197

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9387 -117.9198 -122.8290 -0.3654 -16.2493 -0.1197

JOB |

Energies

Energy Value Units
SCF Done: -1529.19710826 Eh
Zero-point correction 0.337395 Eh
Thermal correction to Energy 0.361448 Eh
Thermal correction to Enthalpy 0.362393 Eh
Thermal correction to Gibbs Free Energy 0.283998 Eh
Sum of electronic and zero-point Energies -1528.859713 Eh
Sum of electronic and thermal Energies -1528.835660 Eh
Sum of electronic and thermal Enthalpies -1528.834716 Eh
Sum of electronic and thermal Free Energies -1528.913110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3182 0.0008 -0.0065 1.3182

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4594 -140.2952 -120.4766 0.0869 0.0193 -14.9351

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