GENERAL INFO

Title: 000247758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8ClN5O2
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: -1345.05147422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0265 -7.0388 2.9948 8.2263

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5152 -119.1760 -121.6368 14.3209 5.8791 0.0222

JOB |

Energies

Energy Value Units
SCF Done: -1345.05146734 Eh
Zero-point correction 0.191182 Eh
Thermal correction to Energy 0.207121 Eh
Thermal correction to Enthalpy 0.208065 Eh
Thermal correction to Gibbs Free Energy 0.144021 Eh
Sum of electronic and zero-point Energies -1344.860286 Eh
Sum of electronic and thermal Energies -1344.844347 Eh
Sum of electronic and thermal Enthalpies -1344.843402 Eh
Sum of electronic and thermal Free Energies -1344.907446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5956 7.1100 2.0470 8.2262

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6240 -119.9782 -120.8159 17.7425 -6.0132 0.7859

Report data Creative Commons License
This HTML file Creative Commons License