GENERAL INFO

Title: 000232293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139283
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: -1287.18123782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6956 -3.7023 -3.5132 11.8509

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5558 -103.4501 -116.6596 13.3236 20.1256 -3.1433

JOB |

Energies

Energy Value Units
SCF Done: -1287.18120153 Eh
Zero-point correction 0.197881 Eh
Thermal correction to Energy 0.213846 Eh
Thermal correction to Enthalpy 0.214790 Eh
Thermal correction to Gibbs Free Energy 0.152493 Eh
Sum of electronic and zero-point Energies -1286.983321 Eh
Sum of electronic and thermal Energies -1286.967356 Eh
Sum of electronic and thermal Enthalpies -1286.966411 Eh
Sum of electronic and thermal Free Energies -1287.028708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0698 5.2560 -3.3779 11.8506

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6384 -106.9984 -117.0166 17.7569 -20.5371 6.3400

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