GENERAL INFO

Title: 000219781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10ClN5
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: -1196.04322799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7591 0.1981 -0.0038 0.7846

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7810 -112.1956 -115.2391 -0.9104 0.2371 0.0095

JOB |

Energies

Energy Value Units
SCF Done: -1196.04319723 Eh
Zero-point correction 0.206533 Eh
Thermal correction to Energy 0.221357 Eh
Thermal correction to Enthalpy 0.222302 Eh
Thermal correction to Gibbs Free Energy 0.163281 Eh
Sum of electronic and zero-point Energies -1195.836664 Eh
Sum of electronic and thermal Energies -1195.821840 Eh
Sum of electronic and thermal Enthalpies -1195.820896 Eh
Sum of electronic and thermal Free Energies -1195.879916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7451 -0.2457 0.0028 0.7846

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1815 -111.9095 -115.2413 -2.2293 0.0190 -0.0104

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