GENERAL INFO

Title: 000059217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -1262.19339826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9756 -0.8818 0.3429 1.3590

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7095 -94.5715 -106.6245 6.5373 1.1009 -3.3733

JOB |

Energies

Energy Value Units
SCF Done: -1262.19336337 Eh
Zero-point correction 0.247665 Eh
Thermal correction to Energy 0.261201 Eh
Thermal correction to Enthalpy 0.262145 Eh
Thermal correction to Gibbs Free Energy 0.205501 Eh
Sum of electronic and zero-point Energies -1261.945698 Eh
Sum of electronic and thermal Energies -1261.932163 Eh
Sum of electronic and thermal Enthalpies -1261.931218 Eh
Sum of electronic and thermal Free Energies -1261.987862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9701 0.8419 -0.4450 1.3593

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8298 -95.3487 -105.6656 -6.2607 -0.5437 -4.7247

Report data Creative Commons License
This HTML file Creative Commons License