GENERAL INFO

Title: 000220278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H12O2S
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: -745.692529623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2631 -3.6139 0.5002 4.2933

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9305 -56.4654 -60.4735 -1.6414 10.3902 0.8963

JOB |

Energies

Energy Value Units
SCF Done: -745.692510844 Eh
Zero-point correction 0.167462 Eh
Thermal correction to Energy 0.178476 Eh
Thermal correction to Enthalpy 0.179420 Eh
Thermal correction to Gibbs Free Energy 0.128226 Eh
Sum of electronic and zero-point Energies -745.525049 Eh
Sum of electronic and thermal Energies -745.514035 Eh
Sum of electronic and thermal Enthalpies -745.513091 Eh
Sum of electronic and thermal Free Energies -745.564285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0720 -1.4731 3.4600 4.2936

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4963 -59.7993 -56.5349 11.0097 1.0068 -1.3919

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