GENERAL INFO

Title: 000272232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10ClN3O
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: -1161.80768781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8890 7.6108 -0.0014 7.6625

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4747 -94.4298 -108.1776 28.3309 -0.0028 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -1161.80768314 Eh
Zero-point correction 0.200033 Eh
Thermal correction to Energy 0.213987 Eh
Thermal correction to Enthalpy 0.214931 Eh
Thermal correction to Gibbs Free Energy 0.158089 Eh
Sum of electronic and zero-point Energies -1161.607650 Eh
Sum of electronic and thermal Energies -1161.593696 Eh
Sum of electronic and thermal Enthalpies -1161.592752 Eh
Sum of electronic and thermal Free Energies -1161.649594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9825 -7.5993 0.0015 7.6625

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9150 -95.1635 -108.1775 -32.2092 0.0034 0.0022

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