GENERAL INFO

Title: 000032432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 4 Cl 6 N 4 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: -3947.72830991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2033 2.5637 -0.1622 2.8367

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.3309 -189.3769 -177.4507 8.7783 -1.6257 -1.5915

JOB |

Energies

Energy Value Units
SCF Done: -3947.72829204 Eh
Zero-point correction 0.140256 Eh
Thermal correction to Energy 0.162252 Eh
Thermal correction to Enthalpy 0.163196 Eh
Thermal correction to Gibbs Free Energy 0.084995 Eh
Sum of electronic and zero-point Energies -3947.588036 Eh
Sum of electronic and thermal Energies -3947.566040 Eh
Sum of electronic and thermal Enthalpies -3947.565096 Eh
Sum of electronic and thermal Free Energies -3947.643297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1854 -2.5633 -0.2686 2.8368

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.9961 -187.5134 -178.3470 -10.9915 0.3830 -3.3751

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