GENERAL INFO

Title: 000030609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 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: -3247.27617014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5275 5.1546 1.0133 6.3277

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3877 -131.6737 -136.9290 11.5210 3.5628 1.0118

JOB |

Energies

Energy Value Units
SCF Done: -3247.27615793 Eh
Zero-point correction 0.108788 Eh
Thermal correction to Energy 0.125665 Eh
Thermal correction to Enthalpy 0.126609 Eh
Thermal correction to Gibbs Free Energy 0.061200 Eh
Sum of electronic and zero-point Energies -3247.167370 Eh
Sum of electronic and thermal Energies -3247.150493 Eh
Sum of electronic and thermal Enthalpies -3247.149549 Eh
Sum of electronic and thermal Free Energies -3247.214958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0283 6.2642 0.8938 6.3277

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1359 -116.4686 -136.4924 -0.1009 0.1900 3.2895

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