GENERAL INFO

Title: 000007541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 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: -1944.15452846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5381 -0.5805 0.0336 4.5752

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2678 -113.2347 -113.9851 4.7243 -0.6446 -0.1065

JOB |

Energies

Energy Value Units
SCF Done: -1944.15453126 Eh
Zero-point correction 0.130435 Eh
Thermal correction to Energy 0.144069 Eh
Thermal correction to Enthalpy 0.145013 Eh
Thermal correction to Gibbs Free Energy 0.087737 Eh
Sum of electronic and zero-point Energies -1944.024096 Eh
Sum of electronic and thermal Energies -1944.010462 Eh
Sum of electronic and thermal Enthalpies -1944.009518 Eh
Sum of electronic and thermal Free Energies -1944.066794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4653 0.9984 -0.0107 4.5756

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2983 -112.0358 -113.9958 -5.6897 -0.0007 -0.0382

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