GENERAL INFO

Title: 000298365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187558
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: -1197.74648171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5228 -2.8252 -3.6942 4.8937

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5673 -104.4091 -101.2274 -1.5920 -2.3161 4.5183

JOB |

Energies

Energy Value Units
SCF Done: -1197.74646014 Eh
Zero-point correction 0.175701 Eh
Thermal correction to Energy 0.189964 Eh
Thermal correction to Enthalpy 0.190908 Eh
Thermal correction to Gibbs Free Energy 0.132633 Eh
Sum of electronic and zero-point Energies -1197.570759 Eh
Sum of electronic and thermal Energies -1197.556496 Eh
Sum of electronic and thermal Enthalpies -1197.555552 Eh
Sum of electronic and thermal Free Energies -1197.613827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1057 -4.7674 -0.0176 4.8940

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3773 -95.8851 -107.6054 -3.7033 -0.0450 0.0090

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