GENERAL INFO

Title: 000032646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 Cl 3 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: -1870.42907638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5513 3.5126 0.0751 4.9955

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0366 -88.2934 -102.9771 -0.1450 -0.3002 -0.2704

JOB |

Energies

Energy Value Units
SCF Done: -1870.42907353 Eh
Zero-point correction 0.161236 Eh
Thermal correction to Energy 0.176657 Eh
Thermal correction to Enthalpy 0.177601 Eh
Thermal correction to Gibbs Free Energy 0.115285 Eh
Sum of electronic and zero-point Energies -1870.267837 Eh
Sum of electronic and thermal Energies -1870.252416 Eh
Sum of electronic and thermal Enthalpies -1870.251472 Eh
Sum of electronic and thermal Free Energies -1870.313788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2147 2.6756 -0.1861 4.9957

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8730 -88.7192 -102.9388 4.9791 -0.2374 -0.6125

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