GENERAL INFO

Title: 000260633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8ClN3O2
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: -1197.72663248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6868 -2.4322 1.8554 4.7907

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8835 -121.2254 -99.3919 1.4718 9.4860 1.1987

JOB |

Energies

Energy Value Units
SCF Done: -1197.72657725 Eh
Zero-point correction 0.174882 Eh
Thermal correction to Energy 0.190069 Eh
Thermal correction to Enthalpy 0.191013 Eh
Thermal correction to Gibbs Free Energy 0.131910 Eh
Sum of electronic and zero-point Energies -1197.551695 Eh
Sum of electronic and thermal Energies -1197.536508 Eh
Sum of electronic and thermal Enthalpies -1197.535564 Eh
Sum of electronic and thermal Free Energies -1197.594667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6798 -2.5058 1.7691 4.7906

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1992 -120.3177 -101.5516 -1.8870 4.7950 2.8302

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