GENERAL INFO

Title: 000232294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8Cl2N6O
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: -1746.55193890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6316 0.7227 6.4574 10.0230

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1644 -116.4870 -130.4060 19.3760 -15.4688 0.3894

JOB |

Energies

Energy Value Units
SCF Done: -1746.55189466 Eh
Zero-point correction 0.188046 Eh
Thermal correction to Energy 0.205353 Eh
Thermal correction to Enthalpy 0.206297 Eh
Thermal correction to Gibbs Free Energy 0.139396 Eh
Sum of electronic and zero-point Energies -1746.363849 Eh
Sum of electronic and thermal Energies -1746.346542 Eh
Sum of electronic and thermal Enthalpies -1746.345598 Eh
Sum of electronic and thermal Free Energies -1746.412499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0831 -2.6899 6.5617 10.0231

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0132 -117.8438 -131.8288 14.3579 27.9306 0.4454

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