GENERAL INFO

Title: 000198155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 Cl 4 O 1 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: -2773.18694936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4794 -1.2288 -2.6745 2.9821

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1406 -136.8910 -144.8640 1.1389 2.7755 7.7923

JOB |

Energies

Energy Value Units
SCF Done: -2773.18688259 Eh
Zero-point correction 0.142550 Eh
Thermal correction to Energy 0.159885 Eh
Thermal correction to Enthalpy 0.160829 Eh
Thermal correction to Gibbs Free Energy 0.094307 Eh
Sum of electronic and zero-point Energies -2773.044332 Eh
Sum of electronic and thermal Energies -2773.026998 Eh
Sum of electronic and thermal Enthalpies -2773.026053 Eh
Sum of electronic and thermal Free Energies -2773.092575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5448 2.0879 -2.0583 2.9820

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0275 -132.5052 -149.4747 1.2829 -1.7627 -3.0556

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