GENERAL INFO

Title: 000257643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H6Cl4O4S4
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: -4192.36581782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9967 0.9467 -2.1260 3.0664

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4538 -213.4796 -201.7071 7.9410 -14.1527 4.7334

JOB |

Energies

Energy Value Units
SCF Done: -4192.36574717 Eh
Zero-point correction 0.154870 Eh
Thermal correction to Energy 0.181676 Eh
Thermal correction to Enthalpy 0.182620 Eh
Thermal correction to Gibbs Free Energy 0.091175 Eh
Sum of electronic and zero-point Energies -4192.210877 Eh
Sum of electronic and thermal Energies -4192.184071 Eh
Sum of electronic and thermal Enthalpies -4192.183127 Eh
Sum of electronic and thermal Free Energies -4192.274572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0919 1.1763 -1.9080 3.0660

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4606 -213.7548 -200.7268 11.8911 -14.4554 2.2302

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