GENERAL INFO

Title: 000006514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 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: -666.026751835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2389 -1.4252 -1.1127 2.1919

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3821 -48.3539 -41.4814 -0.7326 2.8909 0.6660

JOB |

Energies

Energy Value Units
SCF Done: -666.026757379 Eh
Zero-point correction 0.087179 Eh
Thermal correction to Energy 0.094576 Eh
Thermal correction to Enthalpy 0.095520 Eh
Thermal correction to Gibbs Free Energy 0.054485 Eh
Sum of electronic and zero-point Energies -665.939578 Eh
Sum of electronic and thermal Energies -665.932181 Eh
Sum of electronic and thermal Enthalpies -665.931237 Eh
Sum of electronic and thermal Free Energies -665.972273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1852 -1.5969 0.9221 2.1920

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2634 -48.1732 -41.7769 1.1444 2.5705 -1.4413

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