GENERAL INFO

Title: 000033645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21707
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: -875.639415365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -0.1436 -1.8748 1.8803

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9065 -35.0791 -41.1802 -0.0035 -0.0016 3.2048

JOB |

Energies

Energy Value Units
SCF Done: -875.639417124 Eh
Zero-point correction 0.071707 Eh
Thermal correction to Energy 0.078077 Eh
Thermal correction to Enthalpy 0.079021 Eh
Thermal correction to Gibbs Free Energy 0.041734 Eh
Sum of electronic and zero-point Energies -875.567710 Eh
Sum of electronic and thermal Energies -875.561341 Eh
Sum of electronic and thermal Enthalpies -875.560396 Eh
Sum of electronic and thermal Free Energies -875.597683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.1823 1.8714 1.8803

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9064 -35.0437 -41.1368 0.0004 -0.0005 -2.5986

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