GENERAL INFO

Title: 000079392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 8 O 3 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: -742.205927170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6160 1.1475 1.3943 4.0419

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6752 -53.3998 -55.0717 -5.2598 -2.6164 1.7723

JOB |

Energies

Energy Value Units
SCF Done: -742.205917141 Eh
Zero-point correction 0.111734 Eh
Thermal correction to Energy 0.121604 Eh
Thermal correction to Enthalpy 0.122548 Eh
Thermal correction to Gibbs Free Energy 0.076870 Eh
Sum of electronic and zero-point Energies -742.094183 Eh
Sum of electronic and thermal Energies -742.084313 Eh
Sum of electronic and thermal Enthalpies -742.083369 Eh
Sum of electronic and thermal Free Energies -742.129047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4624 -1.3545 -1.5859 4.0420

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6151 -53.4796 -55.9093 5.0735 1.6299 1.0577

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