GENERAL INFO

Title: 000179765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 Cl 2 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: -1409.83964171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4570 1.6628 -0.8135 6.7171

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4601 -90.0767 -86.2096 0.5454 -1.9443 1.2229

JOB |

Energies

Energy Value Units
SCF Done: -1409.83969379 Eh
Zero-point correction 0.150515 Eh
Thermal correction to Energy 0.163729 Eh
Thermal correction to Enthalpy 0.164673 Eh
Thermal correction to Gibbs Free Energy 0.109640 Eh
Sum of electronic and zero-point Energies -1409.689179 Eh
Sum of electronic and thermal Energies -1409.675965 Eh
Sum of electronic and thermal Enthalpies -1409.675021 Eh
Sum of electronic and thermal Free Energies -1409.730054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4865 -0.9257 1.4781 6.7169

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8200 -86.7868 -89.4287 -1.7079 0.9222 1.7396

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