GENERAL INFO

Title: 000032672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1908.45825068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2781 -2.0802 -0.8466 4.8318

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9546 -108.7484 -106.3011 5.7847 -0.4846 -0.9817

JOB |

Energies

Energy Value Units
SCF Done: -1908.45810766 Eh
Zero-point correction 0.165724 Eh
Thermal correction to Energy 0.181841 Eh
Thermal correction to Enthalpy 0.182785 Eh
Thermal correction to Gibbs Free Energy 0.118384 Eh
Sum of electronic and zero-point Energies -1908.292384 Eh
Sum of electronic and thermal Energies -1908.276267 Eh
Sum of electronic and thermal Enthalpies -1908.275322 Eh
Sum of electronic and thermal Free Energies -1908.339723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5921 1.4760 -0.2882 4.8321

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8193 -106.1102 -106.2171 4.1261 1.3238 0.2112

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