GENERAL INFO

Title: 000192806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H10OS
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: -669.357452721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7264 -1.3321 -0.4795 3.9863

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4004 -47.9416 -51.8158 0.8551 -0.3139 -1.1078

JOB |

Energies

Energy Value Units
SCF Done: -669.357419877 Eh
Zero-point correction 0.141185 Eh
Thermal correction to Energy 0.148945 Eh
Thermal correction to Enthalpy 0.149890 Eh
Thermal correction to Gibbs Free Energy 0.108267 Eh
Sum of electronic and zero-point Energies -669.216234 Eh
Sum of electronic and thermal Energies -669.208475 Eh
Sum of electronic and thermal Enthalpies -669.207530 Eh
Sum of electronic and thermal Free Energies -669.249153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6773 1.3994 0.6404 3.9863

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3792 -48.5687 -51.2016 -0.2771 0.4645 -1.6376

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