GENERAL INFO

Title: 000283017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180543
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: -1140.81846949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0938 0.1901 -0.9086 1.4346

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5913 -93.1139 -109.3218 10.8585 3.4968 -3.0429

JOB |

Energies

Energy Value Units
SCF Done: -1140.81845934 Eh
Zero-point correction 0.191609 Eh
Thermal correction to Energy 0.205023 Eh
Thermal correction to Enthalpy 0.205967 Eh
Thermal correction to Gibbs Free Energy 0.151828 Eh
Sum of electronic and zero-point Energies -1140.626850 Eh
Sum of electronic and thermal Energies -1140.613437 Eh
Sum of electronic and thermal Enthalpies -1140.612492 Eh
Sum of electronic and thermal Free Energies -1140.666631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0998 -0.2827 0.8770 1.4348

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7045 -90.9634 -108.7792 -10.6352 -3.6766 -2.6676

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