GENERAL INFO

Title: 000138562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72002
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: -590.836758944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5872 0.1080 0.6524 3.6476

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8465 -35.2263 -38.2144 0.3458 -0.4636 0.2298

JOB |

Energies

Energy Value Units
SCF Done: -590.836730492 Eh
Zero-point correction 0.087164 Eh
Thermal correction to Energy 0.092323 Eh
Thermal correction to Enthalpy 0.093267 Eh
Thermal correction to Gibbs Free Energy 0.058440 Eh
Sum of electronic and zero-point Energies -590.749567 Eh
Sum of electronic and thermal Energies -590.744408 Eh
Sum of electronic and thermal Enthalpies -590.743464 Eh
Sum of electronic and thermal Free Energies -590.778290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3608 2.7021 0.6569 3.6478

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.6995 -38.3195 -38.1868 1.5648 -0.1626 -0.6358

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