GENERAL INFO

Title: 000138050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 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: -554.961853863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9187 0.0098 -1.7632 2.6059

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7384 -38.6368 -39.0519 -0.0023 -2.9812 0.0049

JOB |

Energies

Energy Value Units
SCF Done: -554.961861694 Eh
Zero-point correction 0.108919 Eh
Thermal correction to Energy 0.115199 Eh
Thermal correction to Enthalpy 0.116143 Eh
Thermal correction to Gibbs Free Energy 0.079553 Eh
Sum of electronic and zero-point Energies -554.852942 Eh
Sum of electronic and thermal Energies -554.846663 Eh
Sum of electronic and thermal Enthalpies -554.845718 Eh
Sum of electronic and thermal Free Energies -554.882309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2625 -0.0032 1.2932 2.6060

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.8604 -38.6366 -37.5775 0.0049 1.7793 -0.0032

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