GENERAL INFO

Title: 000256906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162216
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: -1215.88239962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6154 -1.6880 -0.4652 7.8141

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5708 -110.1192 -112.4350 -2.6555 -0.7287 1.9463

JOB |

Energies

Energy Value Units
SCF Done: -1215.88238562 Eh
Zero-point correction 0.192909 Eh
Thermal correction to Energy 0.207557 Eh
Thermal correction to Enthalpy 0.208501 Eh
Thermal correction to Gibbs Free Energy 0.149626 Eh
Sum of electronic and zero-point Energies -1215.689477 Eh
Sum of electronic and thermal Energies -1215.674829 Eh
Sum of electronic and thermal Enthalpies -1215.673885 Eh
Sum of electronic and thermal Free Energies -1215.732760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6826 1.3686 -0.4023 7.8139

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8933 -109.4845 -112.5824 -1.8989 0.3792 -1.9142

Report data Creative Commons License
This HTML file Creative Commons License