GENERAL INFO

Title: 000032634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -3248.53043884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 6.6672 0.0058 6.6672

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9329 -124.1385 -138.2860 0.0011 -0.0033 0.0220

JOB |

Energies

Energy Value Units
SCF Done: -3248.53043888 Eh
Zero-point correction 0.130873 Eh
Thermal correction to Energy 0.147619 Eh
Thermal correction to Enthalpy 0.148563 Eh
Thermal correction to Gibbs Free Energy 0.083210 Eh
Sum of electronic and zero-point Energies -3248.399566 Eh
Sum of electronic and thermal Energies -3248.382820 Eh
Sum of electronic and thermal Enthalpies -3248.381876 Eh
Sum of electronic and thermal Free Energies -3248.447229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -6.6673 0.0024 6.6673

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9329 -118.4125 -138.2860 0.0002 -0.0123 -0.0133

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