GENERAL INFO

Title: 000254421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10Cl2N4
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: -1487.15951407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6004 1.6755 -1.2765 6.9284

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3303 -110.1692 -100.7031 -3.2658 -0.0325 -2.3460

JOB |

Energies

Energy Value Units
SCF Done: -1487.15951452 Eh
Zero-point correction 0.183944 Eh
Thermal correction to Energy 0.198250 Eh
Thermal correction to Enthalpy 0.199194 Eh
Thermal correction to Gibbs Free Energy 0.140372 Eh
Sum of electronic and zero-point Energies -1486.975571 Eh
Sum of electronic and thermal Energies -1486.961265 Eh
Sum of electronic and thermal Enthalpies -1486.960321 Eh
Sum of electronic and thermal Free Energies -1487.019142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6114 -1.7530 -1.1032 6.9283

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0130 -109.4989 -100.5092 -5.0471 -0.7864 2.4794

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