GENERAL INFO

Title: 000116693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 Cl 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: -2186.93688416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2961 -4.7499 -3.0310 5.6424

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6696 -142.2841 -133.0357 -0.7503 9.3851 0.8803

JOB |

Energies

Energy Value Units
SCF Done: -2186.93683662 Eh
Zero-point correction 0.336970 Eh
Thermal correction to Energy 0.358618 Eh
Thermal correction to Enthalpy 0.359563 Eh
Thermal correction to Gibbs Free Energy 0.282220 Eh
Sum of electronic and zero-point Energies -2186.599867 Eh
Sum of electronic and thermal Energies -2186.578218 Eh
Sum of electronic and thermal Enthalpies -2186.577274 Eh
Sum of electronic and thermal Free Energies -2186.654617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4533 4.9934 -2.5877 5.6423

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5949 -138.5848 -133.3814 -2.0606 -9.1929 -1.5141

Report data Creative Commons License
This HTML file Creative Commons License