GENERAL INFO

Title: 000272029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171567
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: -1408.65467116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5444 -5.9018 0.1724 6.1029

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8329 -75.8169 -90.8397 -1.6993 0.0787 -0.5008

JOB |

Energies

Energy Value Units
SCF Done: -1408.65461637 Eh
Zero-point correction 0.127561 Eh
Thermal correction to Energy 0.138715 Eh
Thermal correction to Enthalpy 0.139659 Eh
Thermal correction to Gibbs Free Energy 0.089533 Eh
Sum of electronic and zero-point Energies -1408.527056 Eh
Sum of electronic and thermal Energies -1408.515902 Eh
Sum of electronic and thermal Enthalpies -1408.514958 Eh
Sum of electronic and thermal Free Energies -1408.565083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6264 6.0702 0.0796 6.1030

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6450 -74.7014 -90.8507 2.3007 0.0737 0.3056

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