GENERAL INFO

Title: 000239267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8Cl2N4
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: -1524.05804619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9014 1.5919 -0.0094 2.4798

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6604 -87.8342 -111.6435 -14.9123 -0.0121 -0.2188

JOB |

Energies

Energy Value Units
SCF Done: -1524.05804476 Eh
Zero-point correction 0.168948 Eh
Thermal correction to Energy 0.182925 Eh
Thermal correction to Enthalpy 0.183870 Eh
Thermal correction to Gibbs Free Energy 0.126519 Eh
Sum of electronic and zero-point Energies -1523.889096 Eh
Sum of electronic and thermal Energies -1523.875119 Eh
Sum of electronic and thermal Enthalpies -1523.874175 Eh
Sum of electronic and thermal Free Energies -1523.931525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5936 -1.9003 0.0126 2.4801

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5073 -83.1849 -111.6456 -8.9083 0.0206 0.0422

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