GENERAL INFO

Title: 000245262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9ClN4O
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: -1215.91379853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6954 -4.5143 -1.1180 5.3753

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1339 -116.4890 -110.4789 -5.8347 -1.8497 -8.8983

JOB |

Energies

Energy Value Units
SCF Done: -1215.91376613 Eh
Zero-point correction 0.194627 Eh
Thermal correction to Energy 0.209016 Eh
Thermal correction to Enthalpy 0.209960 Eh
Thermal correction to Gibbs Free Energy 0.151021 Eh
Sum of electronic and zero-point Energies -1215.719139 Eh
Sum of electronic and thermal Energies -1215.704750 Eh
Sum of electronic and thermal Enthalpies -1215.703806 Eh
Sum of electronic and thermal Free Energies -1215.762746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9444 4.2628 -1.4321 5.3751

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5552 -114.2823 -111.5912 -4.4666 1.9768 9.2860

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