GENERAL INFO

Title: 000010902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 6 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: -875.642093211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.9571 1.9571

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2850 -40.6317 -37.7461 1.8997 -0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -875.642089149 Eh
Zero-point correction 0.072257 Eh
Thermal correction to Energy 0.078535 Eh
Thermal correction to Enthalpy 0.079479 Eh
Thermal correction to Gibbs Free Energy 0.042151 Eh
Sum of electronic and zero-point Energies -875.569832 Eh
Sum of electronic and thermal Energies -875.563554 Eh
Sum of electronic and thermal Enthalpies -875.562610 Eh
Sum of electronic and thermal Free Energies -875.599938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 1.9572 1.9572

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0418 -40.8754 -37.7914 -2.3787 0.0001 0.0000

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