GENERAL INFO

Title: 000123241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 4 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: -476.456129790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7003 -0.6316 -0.0031 2.7731

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.1235 -25.8779 -25.9485 0.3938 0.0004 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -476.456131252 Eh
Zero-point correction 0.052611 Eh
Thermal correction to Energy 0.056691 Eh
Thermal correction to Enthalpy 0.057635 Eh
Thermal correction to Gibbs Free Energy 0.026463 Eh
Sum of electronic and zero-point Energies -476.403520 Eh
Sum of electronic and thermal Energies -476.399440 Eh
Sum of electronic and thermal Enthalpies -476.398496 Eh
Sum of electronic and thermal Free Energies -476.429668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7094 0.5912 0.0008 2.7731

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.4581 -25.8362 -25.9485 -0.7158 -0.0014 -0.0003

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