GENERAL INFO

Title: 000012232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6533
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: -875.653296573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 2.3919 -0.0001 2.3919

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.2429 -41.9770 -41.9861 -0.0002 1.3199 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -875.653251177 Eh
Zero-point correction 0.075953 Eh
Thermal correction to Energy 0.082789 Eh
Thermal correction to Enthalpy 0.083733 Eh
Thermal correction to Gibbs Free Energy 0.044750 Eh
Sum of electronic and zero-point Energies -875.577298 Eh
Sum of electronic and thermal Energies -875.570462 Eh
Sum of electronic and thermal Enthalpies -875.569518 Eh
Sum of electronic and thermal Free Energies -875.608501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.3918 0.0000 2.3918

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.5261 -41.2160 -41.7034 0.0000 1.9623 0.0000

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