GENERAL INFO

Title: 000183704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: -1431.80434156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0798 -2.7607 -3.2120 7.4096

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9661 -104.2473 -98.2934 1.2140 4.1663 2.1089

JOB |

Energies

Energy Value Units
SCF Done: -1431.80435260 Eh
Zero-point correction 0.163913 Eh
Thermal correction to Energy 0.177951 Eh
Thermal correction to Enthalpy 0.178895 Eh
Thermal correction to Gibbs Free Energy 0.122269 Eh
Sum of electronic and zero-point Energies -1431.640440 Eh
Sum of electronic and thermal Energies -1431.626402 Eh
Sum of electronic and thermal Enthalpies -1431.625457 Eh
Sum of electronic and thermal Free Energies -1431.682084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8446 -2.2291 3.9714 7.4095

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7141 -104.4837 -96.1325 0.0873 2.5809 -1.7602

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