GENERAL INFO

Title: 000032658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19423
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: -3287.79320812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3501 -2.4143 -0.0193 6.7936

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9640 -152.6964 -144.8307 7.9483 0.0165 0.0340

JOB |

Energies

Energy Value Units
SCF Done: -3287.79319402 Eh
Zero-point correction 0.159982 Eh
Thermal correction to Energy 0.180274 Eh
Thermal correction to Enthalpy 0.181219 Eh
Thermal correction to Gibbs Free Energy 0.105291 Eh
Sum of electronic and zero-point Energies -3287.633212 Eh
Sum of electronic and thermal Energies -3287.612920 Eh
Sum of electronic and thermal Enthalpies -3287.611975 Eh
Sum of electronic and thermal Free Energies -3287.687903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4722 -4.0262 -0.0256 6.7939

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5948 -145.0260 -144.8320 14.2192 0.0117 0.0771

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