GENERAL INFO

Title: 000121148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 8 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: -591.991035558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3209 -4.6017 -0.1466 4.6152

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.8513 -43.8976 -38.9049 -2.7433 -0.1371 -0.2686

JOB |

Energies

Energy Value Units
SCF Done: -591.991000249 Eh
Zero-point correction 0.104939 Eh
Thermal correction to Energy 0.112461 Eh
Thermal correction to Enthalpy 0.113405 Eh
Thermal correction to Gibbs Free Energy 0.073444 Eh
Sum of electronic and zero-point Energies -591.886061 Eh
Sum of electronic and thermal Energies -591.878539 Eh
Sum of electronic and thermal Enthalpies -591.877595 Eh
Sum of electronic and thermal Free Energies -591.917556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -4.5649 -0.6801 4.6152

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.5144 -44.3787 -39.2716 -1.7926 -0.2108 -1.6797

Report data Creative Commons License
This HTML file Creative Commons License