GENERAL INFO

Title: 000284272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9ClN4
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: -1178.76664562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3691 5.2664 0.6650 5.3210

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4373 -117.4185 -115.8609 16.5720 2.0950 -1.3581

JOB |

Energies

Energy Value Units
SCF Done: -1178.76669250 Eh
Zero-point correction 0.193951 Eh
Thermal correction to Energy 0.208012 Eh
Thermal correction to Enthalpy 0.208956 Eh
Thermal correction to Gibbs Free Energy 0.151612 Eh
Sum of electronic and zero-point Energies -1178.572741 Eh
Sum of electronic and thermal Energies -1178.558681 Eh
Sum of electronic and thermal Enthalpies -1178.557736 Eh
Sum of electronic and thermal Free Energies -1178.615081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6525 5.2804 0.0572 5.3208

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5276 -117.7865 -115.5487 19.2825 0.0368 -0.0678

Report data Creative Commons License
This HTML file Creative Commons License