GENERAL INFO

Title: 000257524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H6Cl4O2S
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: -2848.24721212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0076 0.7504 4.3412 4.4056

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6122 -155.8019 -145.5797 -0.0419 -0.0362 -13.0510

JOB |

Energies

Energy Value Units
SCF Done: -2848.24721797 Eh
Zero-point correction 0.146315 Eh
Thermal correction to Energy 0.164663 Eh
Thermal correction to Enthalpy 0.165607 Eh
Thermal correction to Gibbs Free Energy 0.096581 Eh
Sum of electronic and zero-point Energies -2848.100903 Eh
Sum of electronic and thermal Energies -2848.082555 Eh
Sum of electronic and thermal Enthalpies -2848.081611 Eh
Sum of electronic and thermal Free Energies -2848.150637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -0.4588 -4.3813 4.4052

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6123 -154.2869 -147.3576 -0.0040 0.0003 -14.9108

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