GENERAL INFO

Title: 000073750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43220
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: -590.881255366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0224 -1.2342 -0.0031 1.2344

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.2093 -43.1539 -37.9053 -3.2727 0.0036 0.0048

JOB |

Energies

Energy Value Units
SCF Done: -590.881252233 Eh
Zero-point correction 0.083381 Eh
Thermal correction to Energy 0.088876 Eh
Thermal correction to Enthalpy 0.089820 Eh
Thermal correction to Gibbs Free Energy 0.054054 Eh
Sum of electronic and zero-point Energies -590.797871 Eh
Sum of electronic and thermal Energies -590.792376 Eh
Sum of electronic and thermal Enthalpies -590.791432 Eh
Sum of electronic and thermal Free Energies -590.827198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0151 -1.2343 0.0034 1.2344

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.4257 -43.3822 -37.9052 3.8733 0.0017 -0.0041

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