GENERAL INFO

Title: 000032627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 Cl 6 N 4
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: -3287.81071519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3146 2.6576 0.0348 5.0675

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1807 -151.6174 -149.5653 -11.9715 4.6915 -0.8431

JOB |

Energies

Energy Value Units
SCF Done: -3287.81066110 Eh
Zero-point correction 0.160821 Eh
Thermal correction to Energy 0.180932 Eh
Thermal correction to Enthalpy 0.181876 Eh
Thermal correction to Gibbs Free Energy 0.106771 Eh
Sum of electronic and zero-point Energies -3287.649840 Eh
Sum of electronic and thermal Energies -3287.629729 Eh
Sum of electronic and thermal Enthalpies -3287.628785 Eh
Sum of electronic and thermal Free Energies -3287.703890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9449 4.6723 0.2651 5.0679

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3583 -128.3956 -149.8129 -16.2150 2.5923 -3.3258

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