GENERAL INFO

Title: 000032660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -1870.43220522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1795 -1.1101 -0.0162 5.2972

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8316 -100.0976 -102.6814 6.7888 -0.0216 0.0328

JOB |

Energies

Energy Value Units
SCF Done: -1870.43224928 Eh
Zero-point correction 0.160736 Eh
Thermal correction to Energy 0.175289 Eh
Thermal correction to Enthalpy 0.176233 Eh
Thermal correction to Gibbs Free Energy 0.116000 Eh
Sum of electronic and zero-point Energies -1870.271514 Eh
Sum of electronic and thermal Energies -1870.256961 Eh
Sum of electronic and thermal Enthalpies -1870.256016 Eh
Sum of electronic and thermal Free Energies -1870.316249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2823 0.3896 -0.0193 5.2967

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3733 -97.9600 -102.6799 5.4367 0.0399 -0.0337

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