GENERAL INFO

Title: 000025747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17397
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: -590.777307535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7284 0.0000 1.2206 4.8834

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3486 -35.0461 -37.4543 -0.0001 2.6382 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -590.777307482 Eh
Zero-point correction 0.084529 Eh
Thermal correction to Energy 0.090268 Eh
Thermal correction to Enthalpy 0.091212 Eh
Thermal correction to Gibbs Free Energy 0.055346 Eh
Sum of electronic and zero-point Energies -590.692778 Eh
Sum of electronic and thermal Energies -590.687040 Eh
Sum of electronic and thermal Enthalpies -590.686096 Eh
Sum of electronic and thermal Free Energies -590.721962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7289 0.0000 -1.2187 4.8835

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9610 -35.0461 -37.5809 0.0000 2.7054 0.0000

Report data Creative Commons License
This HTML file Creative Commons License