GENERAL INFO

Title: 000032652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 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: -1909.68034017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2966 4.7858 0.0365 4.9584

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4622 -98.5708 -109.3828 9.2775 0.3954 -0.5238

JOB |

Energies

Energy Value Units
SCF Done: -1909.68039391 Eh
Zero-point correction 0.189065 Eh
Thermal correction to Energy 0.204977 Eh
Thermal correction to Enthalpy 0.205921 Eh
Thermal correction to Gibbs Free Energy 0.143208 Eh
Sum of electronic and zero-point Energies -1909.491329 Eh
Sum of electronic and thermal Energies -1909.475417 Eh
Sum of electronic and thermal Enthalpies -1909.474473 Eh
Sum of electronic and thermal Free Energies -1909.537186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9688 4.5421 -0.2810 4.9584

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3375 -93.2690 -109.3224 5.1809 -0.0021 -0.7855

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