GENERAL INFO

Title: 000282514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20N2O6S2
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: -1824.87879038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2736 1.5135 0.5173 3.6435

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9843 -152.7711 -138.6844 16.9631 14.5145 -3.3776

JOB |

Energies

Energy Value Units
SCF Done: -1824.87878467 Eh
Zero-point correction 0.322420 Eh
Thermal correction to Energy 0.348807 Eh
Thermal correction to Enthalpy 0.349752 Eh
Thermal correction to Gibbs Free Energy 0.262616 Eh
Sum of electronic and zero-point Energies -1824.556365 Eh
Sum of electronic and thermal Energies -1824.529977 Eh
Sum of electronic and thermal Enthalpies -1824.529033 Eh
Sum of electronic and thermal Free Energies -1824.616168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2222 1.6026 0.5687 3.6434

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0212 -153.1577 -139.0886 15.7977 14.2920 -3.9296

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