GENERAL INFO

Title: 000019453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -1371.80726029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8097 1.1812 0.0525 5.9288

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1889 -89.0116 -83.4884 2.0758 -0.3133 -0.6751

JOB |

Energies

Energy Value Units
SCF Done: -1371.80724944 Eh
Zero-point correction 0.143277 Eh
Thermal correction to Energy 0.155513 Eh
Thermal correction to Enthalpy 0.156457 Eh
Thermal correction to Gibbs Free Energy 0.103329 Eh
Sum of electronic and zero-point Energies -1371.663973 Eh
Sum of electronic and thermal Energies -1371.651737 Eh
Sum of electronic and thermal Enthalpies -1371.650793 Eh
Sum of electronic and thermal Free Energies -1371.703921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7392 -1.4855 -0.0737 5.9288

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9673 -88.5664 -83.4229 3.3198 0.4121 0.4187

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