GENERAL INFO

Title: 000279302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8ClN3O2
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: -1235.66275838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3163 -0.7267 -0.5842 0.9846

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0366 -109.0701 -112.8954 19.7994 12.8254 0.3495

JOB |

Energies

Energy Value Units
SCF Done: -1235.66274422 Eh
Zero-point correction 0.178830 Eh
Thermal correction to Energy 0.194008 Eh
Thermal correction to Enthalpy 0.194952 Eh
Thermal correction to Gibbs Free Energy 0.133212 Eh
Sum of electronic and zero-point Energies -1235.483914 Eh
Sum of electronic and thermal Energies -1235.468736 Eh
Sum of electronic and thermal Enthalpies -1235.467792 Eh
Sum of electronic and thermal Free Energies -1235.529533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3168 0.9257 -0.1083 0.9844

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7573 -110.4783 -112.1271 23.7281 0.1903 0.3907

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