GENERAL INFO

Title: 000230093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141101
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: -669.366022241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2098 -1.1931 2.0796 2.4067

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5565 -54.8504 -48.7073 -4.0622 -2.1812 1.7916

JOB |

Energies

Energy Value Units
SCF Done: -669.366025422 Eh
Zero-point correction 0.140969 Eh
Thermal correction to Energy 0.148798 Eh
Thermal correction to Enthalpy 0.149742 Eh
Thermal correction to Gibbs Free Energy 0.108279 Eh
Sum of electronic and zero-point Energies -669.225057 Eh
Sum of electronic and thermal Energies -669.217227 Eh
Sum of electronic and thermal Enthalpies -669.216283 Eh
Sum of electronic and thermal Free Energies -669.257747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2035 -0.9994 2.1798 2.4066

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3410 -54.4962 -49.1480 -4.5750 -1.0868 2.2487

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