GENERAL INFO

Title: 000183264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 Cl 2 N 6 O 2
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: -1900.15877143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3915 0.0014 -0.0086 3.3915

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.1218 -144.7313 -143.4485 -0.0173 0.0006 -4.4015

JOB |

Energies

Energy Value Units
SCF Done: -1900.15876675 Eh
Zero-point correction 0.249062 Eh
Thermal correction to Energy 0.268203 Eh
Thermal correction to Enthalpy 0.269147 Eh
Thermal correction to Gibbs Free Energy 0.200036 Eh
Sum of electronic and zero-point Energies -1899.909705 Eh
Sum of electronic and thermal Energies -1899.890564 Eh
Sum of electronic and thermal Enthalpies -1899.889620 Eh
Sum of electronic and thermal Free Energies -1899.958730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3916 0.0012 0.0088 3.3916

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.0627 -144.6867 -143.4932 0.0096 0.0141 4.4077

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