GENERAL INFO

Title: 000074690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 O 1 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: -590.874558658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8362 1.4612 0.0091 1.6836

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.5432 -42.0696 -38.2770 3.1936 -0.0002 0.0135

JOB |

Energies

Energy Value Units
SCF Done: -590.874548989 Eh
Zero-point correction 0.082071 Eh
Thermal correction to Energy 0.087814 Eh
Thermal correction to Enthalpy 0.088759 Eh
Thermal correction to Gibbs Free Energy 0.052773 Eh
Sum of electronic and zero-point Energies -590.792478 Eh
Sum of electronic and thermal Energies -590.786735 Eh
Sum of electronic and thermal Enthalpies -590.785790 Eh
Sum of electronic and thermal Free Energies -590.821776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6777 -1.5412 0.0099 1.6837

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.8355 -41.5974 -38.2770 4.3728 -0.0039 -0.0100

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