GENERAL INFO

Title: 000233314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6Cl2N4
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: -1408.65814095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4961 0.6965 0.5681 3.6098

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6390 -89.9567 -87.1368 -8.7197 -0.5522 0.9407

JOB |

Energies

Energy Value Units
SCF Done: -1408.65815401 Eh
Zero-point correction 0.129393 Eh
Thermal correction to Energy 0.140625 Eh
Thermal correction to Enthalpy 0.141569 Eh
Thermal correction to Gibbs Free Energy 0.089721 Eh
Sum of electronic and zero-point Energies -1408.528761 Eh
Sum of electronic and thermal Energies -1408.517529 Eh
Sum of electronic and thermal Enthalpies -1408.516585 Eh
Sum of electronic and thermal Free Energies -1408.568433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4125 -1.0855 -0.4580 3.6101

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3150 -88.2704 -87.2768 6.6770 -0.0312 1.1584

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