GENERAL INFO

Title: 000035659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 3 Cl 4 N 3
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: -2195.99199070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6850 -2.1812 -0.0763 2.7573

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5424 -95.0284 -94.3263 -6.2087 -0.1929 0.2226

JOB |

Energies

Energy Value Units
SCF Done: -2195.99195880 Eh
Zero-point correction 0.078106 Eh
Thermal correction to Energy 0.089638 Eh
Thermal correction to Enthalpy 0.090582 Eh
Thermal correction to Gibbs Free Energy 0.037517 Eh
Sum of electronic and zero-point Energies -2195.913853 Eh
Sum of electronic and thermal Energies -2195.902321 Eh
Sum of electronic and thermal Enthalpies -2195.901376 Eh
Sum of electronic and thermal Free Energies -2195.954442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2228 2.4697 -0.0847 2.7571

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8285 -91.5889 -94.3260 -5.8781 0.1818 -0.2912

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