GENERAL INFO

Title: 000058203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 O 2 S 2
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: -1414.85991944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 2.2063 1.6812 2.7738

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4921 -101.2700 -118.8675 0.0051 0.0078 6.3917

JOB |

Energies

Energy Value Units
SCF Done: -1414.85988785 Eh
Zero-point correction 0.301376 Eh
Thermal correction to Energy 0.317950 Eh
Thermal correction to Enthalpy 0.318894 Eh
Thermal correction to Gibbs Free Energy 0.258505 Eh
Sum of electronic and zero-point Energies -1414.558512 Eh
Sum of electronic and thermal Energies -1414.541938 Eh
Sum of electronic and thermal Enthalpies -1414.540994 Eh
Sum of electronic and thermal Free Energies -1414.601383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -2.0603 1.8581 2.7744

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4910 -102.7249 -117.1960 0.0006 0.0004 -7.9013

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