GENERAL INFO

Title: 000199165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 3 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: -1942.85492615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4346 1.1827 0.4613 5.5809

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6938 -118.7716 -112.7263 2.7437 1.8845 -4.1266

JOB |

Energies

Energy Value Units
SCF Done: -1942.85494236 Eh
Zero-point correction 0.103256 Eh
Thermal correction to Energy 0.118482 Eh
Thermal correction to Enthalpy 0.119426 Eh
Thermal correction to Gibbs Free Energy 0.057998 Eh
Sum of electronic and zero-point Energies -1942.751687 Eh
Sum of electronic and thermal Energies -1942.736460 Eh
Sum of electronic and thermal Enthalpies -1942.735516 Eh
Sum of electronic and thermal Free Energies -1942.796944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4026 1.2629 -0.6008 5.5806

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0612 -117.8639 -113.7882 -3.5069 2.4326 4.7880

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