GENERAL INFO

Title: 000035142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 Cl 2 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: -1277.24200122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9752 1.9928 0.0003 2.2186

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1381 -70.5446 -72.6114 4.3846 0.0004 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1277.24198621 Eh
Zero-point correction 0.098842 Eh
Thermal correction to Energy 0.108297 Eh
Thermal correction to Enthalpy 0.109241 Eh
Thermal correction to Gibbs Free Energy 0.062499 Eh
Sum of electronic and zero-point Energies -1277.143145 Eh
Sum of electronic and thermal Energies -1277.133689 Eh
Sum of electronic and thermal Enthalpies -1277.132745 Eh
Sum of electronic and thermal Free Energies -1277.179488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1606 1.8909 0.0003 2.2187

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7389 -69.3974 -72.6115 2.8806 0.0003 0.0002

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