GENERAL INFO

Title: 000138343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 6 S 1
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: -477.668619316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.8833 0.0003 1.8833

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.6759 -28.7770 -28.5740 0.0000 0.0000 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -477.668619317 Eh
Zero-point correction 0.074672 Eh
Thermal correction to Energy 0.079634 Eh
Thermal correction to Enthalpy 0.080578 Eh
Thermal correction to Gibbs Free Energy 0.047495 Eh
Sum of electronic and zero-point Energies -477.593947 Eh
Sum of electronic and thermal Energies -477.588985 Eh
Sum of electronic and thermal Enthalpies -477.588041 Eh
Sum of electronic and thermal Free Energies -477.621125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.8833 0.0003 1.8833

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.6759 -28.2899 -28.5740 0.0000 0.0000 0.0001

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