GENERAL INFO

Title: 000145030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 O 2 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: -781.167156773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8648 0.0043 3.0020 6.5884

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6720 -52.5838 -64.9768 -0.0079 2.2675 -0.0291

JOB |

Energies

Energy Value Units
SCF Done: -781.167144067 Eh
Zero-point correction 0.127762 Eh
Thermal correction to Energy 0.136476 Eh
Thermal correction to Enthalpy 0.137421 Eh
Thermal correction to Gibbs Free Energy 0.093979 Eh
Sum of electronic and zero-point Energies -781.039382 Eh
Sum of electronic and thermal Energies -781.030668 Eh
Sum of electronic and thermal Enthalpies -781.029723 Eh
Sum of electronic and thermal Free Energies -781.073165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9127 0.0002 -2.9063 6.5884

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7184 -52.5837 -64.8908 -0.0009 -1.3338 0.0020

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