GENERAL INFO

Title: 000238752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12ClN3O
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: -1163.00456371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9856 -2.8436 1.2229 4.3006

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3885 -94.9345 -106.6904 -4.7824 -13.4743 1.8524

JOB |

Energies

Energy Value Units
SCF Done: -1163.00457426 Eh
Zero-point correction 0.221067 Eh
Thermal correction to Energy 0.236690 Eh
Thermal correction to Enthalpy 0.237634 Eh
Thermal correction to Gibbs Free Energy 0.175752 Eh
Sum of electronic and zero-point Energies -1162.783507 Eh
Sum of electronic and thermal Energies -1162.767885 Eh
Sum of electronic and thermal Enthalpies -1162.766940 Eh
Sum of electronic and thermal Free Energies -1162.828822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8778 -2.7318 1.6589 4.3008

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7193 -95.3786 -106.7771 -7.1909 -12.5371 0.1216

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