GENERAL INFO

Title: 000009865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8025
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: -476.447483368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3255 0.0000 0.0000 2.3255

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.8513 -24.3387 -25.9847 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -476.447483368 Eh
Zero-point correction 0.053853 Eh
Thermal correction to Energy 0.057341 Eh
Thermal correction to Enthalpy 0.058285 Eh
Thermal correction to Gibbs Free Energy 0.028426 Eh
Sum of electronic and zero-point Energies -476.393631 Eh
Sum of electronic and thermal Energies -476.390143 Eh
Sum of electronic and thermal Enthalpies -476.389199 Eh
Sum of electronic and thermal Free Energies -476.419058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3255 0.0000 0.0000 2.3255

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.4859 -24.3387 -25.9847 0.0000 0.0000 0.0000

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