GENERAL INFO

Title: 000015906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 O 2 S 2
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: -1104.42726570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2272 2.6903 1.6866 3.8785

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7918 -60.0829 -63.8853 -4.1112 5.9489 -2.5175

JOB |

Energies

Energy Value Units
SCF Done: -1104.42733452 Eh
Zero-point correction 0.140247 Eh
Thermal correction to Energy 0.151868 Eh
Thermal correction to Enthalpy 0.152812 Eh
Thermal correction to Gibbs Free Energy 0.099518 Eh
Sum of electronic and zero-point Energies -1104.287088 Eh
Sum of electronic and thermal Energies -1104.275467 Eh
Sum of electronic and thermal Enthalpies -1104.274522 Eh
Sum of electronic and thermal Free Energies -1104.327817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2025 2.3034 2.2108 3.8787

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3086 -64.5917 -58.7418 -4.5585 5.0292 -1.5009

Report data Creative Commons License
This HTML file Creative Commons License