GENERAL INFO

Title: 000108865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -1142.49626697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5916 0.5200 -1.4362 3.0082

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3356 -68.9635 -70.7435 6.9975 -3.0020 -1.4918

JOB |

Energies

Energy Value Units
SCF Done: -1142.49624952 Eh
Zero-point correction 0.141941 Eh
Thermal correction to Energy 0.153768 Eh
Thermal correction to Enthalpy 0.154712 Eh
Thermal correction to Gibbs Free Energy 0.101437 Eh
Sum of electronic and zero-point Energies -1142.354309 Eh
Sum of electronic and thermal Energies -1142.342482 Eh
Sum of electronic and thermal Enthalpies -1142.341538 Eh
Sum of electronic and thermal Free Energies -1142.394812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6560 -1.0819 -0.9087 3.0084

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1389 -68.2636 -71.6693 8.5575 -1.2716 -0.0078

Report data Creative Commons License
This HTML file Creative Commons License