GENERAL INFO

Title: 000122370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91973
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: -875.640021273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7938 1.7642 1.1454 2.7644

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9367 -41.2991 -39.8312 -1.7169 1.5661 -1.9767

JOB |

Energies

Energy Value Units
SCF Done: -875.640035021 Eh
Zero-point correction 0.073823 Eh
Thermal correction to Energy 0.080352 Eh
Thermal correction to Enthalpy 0.081296 Eh
Thermal correction to Gibbs Free Energy 0.042910 Eh
Sum of electronic and zero-point Energies -875.566212 Eh
Sum of electronic and thermal Energies -875.559683 Eh
Sum of electronic and thermal Enthalpies -875.558739 Eh
Sum of electronic and thermal Free Energies -875.597125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7200 1.8670 1.0943 2.7644

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.9091 -41.1229 -39.6655 -2.3697 1.4452 -1.5816

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