GENERAL INFO

Title: 000262719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8O3S
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: -818.495358395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1117 1.9186 -0.0733 2.2187

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1867 -64.2172 -64.0630 -0.6313 -3.3430 -0.0260

JOB |

Energies

Energy Value Units
SCF Done: -818.495319637 Eh
Zero-point correction 0.125574 Eh
Thermal correction to Energy 0.135790 Eh
Thermal correction to Enthalpy 0.136734 Eh
Thermal correction to Gibbs Free Energy 0.087509 Eh
Sum of electronic and zero-point Energies -818.369745 Eh
Sum of electronic and thermal Energies -818.359530 Eh
Sum of electronic and thermal Enthalpies -818.358586 Eh
Sum of electronic and thermal Free Energies -818.407810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2421 0.0375 -1.8384 2.2190

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4496 -64.2900 -64.4432 -2.5598 2.0866 -0.3514

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