GENERAL INFO

Title: 000096273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 Cl 2 S 1
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: -1553.44024375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 -1.5594 -0.0008 1.5594

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7824 -82.4372 -76.2577 0.0130 -14.6896 -0.0057

JOB |

Energies

Energy Value Units
SCF Done: -1553.44023052 Eh
Zero-point correction 0.170101 Eh
Thermal correction to Energy 0.182299 Eh
Thermal correction to Enthalpy 0.183244 Eh
Thermal correction to Gibbs Free Energy 0.127373 Eh
Sum of electronic and zero-point Energies -1553.270130 Eh
Sum of electronic and thermal Energies -1553.257931 Eh
Sum of electronic and thermal Enthalpies -1553.256987 Eh
Sum of electronic and thermal Free Energies -1553.312858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 1.5593 0.0018 1.5593

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1429 -81.9219 -74.8968 -0.0116 14.4611 -0.0017

Report data Creative Commons License
This HTML file Creative Commons License