GENERAL INFO

Title: 000227515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143130
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: -1215.88455430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8050 -5.8991 -0.0012 5.9538

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3912 -108.1078 -101.8883 -21.3436 -0.0043 0.0270

JOB |

Energies

Energy Value Units
SCF Done: -1215.88455195 Eh
Zero-point correction 0.192131 Eh
Thermal correction to Energy 0.206310 Eh
Thermal correction to Enthalpy 0.207255 Eh
Thermal correction to Gibbs Free Energy 0.148870 Eh
Sum of electronic and zero-point Energies -1215.692420 Eh
Sum of electronic and thermal Energies -1215.678242 Eh
Sum of electronic and thermal Enthalpies -1215.677297 Eh
Sum of electronic and thermal Free Energies -1215.735682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7596 -5.9052 0.0063 5.9538

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6823 -108.8468 -101.8883 -23.9661 0.0268 0.0382

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