GENERAL INFO

Title: 000174849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 6 Cl 6 O 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: -3806.24772187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0359 -1.0868 3.6231 3.7827

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.5712 -181.3813 -181.0045 3.5056 19.1815 9.2605

JOB |

Energies

Energy Value Units
SCF Done: -3806.24771730 Eh
Zero-point correction 0.154031 Eh
Thermal correction to Energy 0.176882 Eh
Thermal correction to Enthalpy 0.177827 Eh
Thermal correction to Gibbs Free Energy 0.099036 Eh
Sum of electronic and zero-point Energies -3806.093686 Eh
Sum of electronic and thermal Energies -3806.070835 Eh
Sum of electronic and thermal Enthalpies -3806.069891 Eh
Sum of electronic and thermal Free Energies -3806.148682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1146 2.9723 2.3374 3.7830

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.5750 -191.8822 -171.5619 -8.4142 -17.8050 -3.9320

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