GENERAL INFO

Title: 000009258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 4 S 3
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: -1272.43452988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7099 -0.0004 0.0003 0.7099

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7514 -45.5583 -53.9849 0.0058 0.0006 0.9262

JOB |

Energies

Energy Value Units
SCF Done: -1272.43458281 Eh
Zero-point correction 0.057786 Eh
Thermal correction to Energy 0.063773 Eh
Thermal correction to Enthalpy 0.064717 Eh
Thermal correction to Gibbs Free Energy 0.027106 Eh
Sum of electronic and zero-point Energies -1272.376797 Eh
Sum of electronic and thermal Energies -1272.370810 Eh
Sum of electronic and thermal Enthalpies -1272.369866 Eh
Sum of electronic and thermal Free Energies -1272.407477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7098 0.0001 0.0003 0.7098

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6280 -45.9932 -53.5511 -0.0004 -0.0001 -2.0807

Report data Creative Commons License
This HTML file Creative Commons License