GENERAL INFO

Title: 000094671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61599
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: -875.647367742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7496 1.3406 -1.1839 2.5020

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4492 -41.9246 -39.7610 1.0305 -3.5021 -0.7844

JOB |

Energies

Energy Value Units
SCF Done: -875.647355873 Eh
Zero-point correction 0.074354 Eh
Thermal correction to Energy 0.080860 Eh
Thermal correction to Enthalpy 0.081804 Eh
Thermal correction to Gibbs Free Energy 0.043568 Eh
Sum of electronic and zero-point Energies -875.573002 Eh
Sum of electronic and thermal Energies -875.566496 Eh
Sum of electronic and thermal Enthalpies -875.565552 Eh
Sum of electronic and thermal Free Energies -875.603788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6645 -1.3982 1.2389 2.5020

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7276 -41.8191 -39.8805 -0.0268 3.0262 -0.6011

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