GENERAL INFO

Title: 000244279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H24N2O8S2
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: -1977.23047585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0309 4.3685 -0.2387 4.3751

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.2773 -185.0127 -150.9206 -5.8685 -10.9171 -3.1456

JOB |

Energies

Energy Value Units
SCF Done: -1977.23043901 Eh
Zero-point correction 0.373883 Eh
Thermal correction to Energy 0.403219 Eh
Thermal correction to Enthalpy 0.404163 Eh
Thermal correction to Gibbs Free Energy 0.311764 Eh
Sum of electronic and zero-point Energies -1976.856556 Eh
Sum of electronic and thermal Energies -1976.827220 Eh
Sum of electronic and thermal Enthalpies -1976.826276 Eh
Sum of electronic and thermal Free Energies -1976.918675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6506 -4.3261 0.0169 4.3748

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.0640 -181.9962 -148.5897 -6.4774 7.3282 3.0109

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