GENERAL INFO

Title: 000232299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9ClN6O
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: -1287.17839941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0265 1.2989 -5.3578 9.7374

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7776 -106.6891 -116.4839 -19.0402 16.1929 3.7598

JOB |

Energies

Energy Value Units
SCF Done: -1287.17835855 Eh
Zero-point correction 0.197730 Eh
Thermal correction to Energy 0.213763 Eh
Thermal correction to Enthalpy 0.214707 Eh
Thermal correction to Gibbs Free Energy 0.151404 Eh
Sum of electronic and zero-point Energies -1286.980629 Eh
Sum of electronic and thermal Energies -1286.964596 Eh
Sum of electronic and thermal Enthalpies -1286.963652 Eh
Sum of electronic and thermal Free Energies -1287.026955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6574 5.0097 3.3299 9.7377

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6976 -118.6071 -108.1580 29.9294 0.5302 -5.0217

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