GENERAL INFO

Title: 000034910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26842
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: -1909.68689708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8723 -3.6838 -0.0741 4.6718

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5215 -95.2031 -109.8415 4.4160 -0.1784 -1.9210

JOB |

Energies

Energy Value Units
SCF Done: -1909.68685106 Eh
Zero-point correction 0.189237 Eh
Thermal correction to Energy 0.204657 Eh
Thermal correction to Enthalpy 0.205601 Eh
Thermal correction to Gibbs Free Energy 0.145024 Eh
Sum of electronic and zero-point Energies -1909.497614 Eh
Sum of electronic and thermal Energies -1909.482194 Eh
Sum of electronic and thermal Enthalpies -1909.481250 Eh
Sum of electronic and thermal Free Energies -1909.541827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1400 3.4504 -0.2399 4.6714

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8581 -93.6639 -109.6255 -0.7934 0.5010 -2.4230

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