GENERAL INFO

Title: 000263700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9ClN4
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: -1140.61519829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4423 1.1112 -0.4326 5.5714

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5340 -124.4810 -117.9700 -3.0461 1.6277 1.0688

JOB |

Energies

Energy Value Units
SCF Done: -1140.61519716 Eh
Zero-point correction 0.182567 Eh
Thermal correction to Energy 0.198947 Eh
Thermal correction to Enthalpy 0.199891 Eh
Thermal correction to Gibbs Free Energy 0.138868 Eh
Sum of electronic and zero-point Energies -1140.432630 Eh
Sum of electronic and thermal Energies -1140.416250 Eh
Sum of electronic and thermal Enthalpies -1140.415306 Eh
Sum of electronic and thermal Free Energies -1140.476330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8558 -2.7286 -0.1123 5.5711

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9078 -120.2502 -118.5045 -7.3419 -1.0969 -1.7399

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