GENERAL INFO

Title: 000288661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22O4S2
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: -1566.05018789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 2.4403 -0.0001 2.4403

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8577 -110.9497 -132.6762 -0.0009 -27.4007 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1566.05015598 Eh
Zero-point correction 0.327022 Eh
Thermal correction to Energy 0.348132 Eh
Thermal correction to Enthalpy 0.349076 Eh
Thermal correction to Gibbs Free Energy 0.275156 Eh
Sum of electronic and zero-point Energies -1565.723134 Eh
Sum of electronic and thermal Energies -1565.702024 Eh
Sum of electronic and thermal Enthalpies -1565.701080 Eh
Sum of electronic and thermal Free Energies -1565.775000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -2.4405 0.0001 2.4405

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5456 -112.0702 -129.9887 -0.0001 26.5105 -0.0001

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