GENERAL INFO

Title: 000260499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8ClN3O2
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: -1121.57389021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7836 -0.1659 0.3729 0.8836

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8478 -117.6635 -92.1886 7.6707 0.1183 -2.7269

JOB |

Energies

Energy Value Units
SCF Done: -1121.57394822 Eh
Zero-point correction 0.163231 Eh
Thermal correction to Energy 0.176688 Eh
Thermal correction to Enthalpy 0.177632 Eh
Thermal correction to Gibbs Free Energy 0.123034 Eh
Sum of electronic and zero-point Energies -1121.410717 Eh
Sum of electronic and thermal Energies -1121.397260 Eh
Sum of electronic and thermal Enthalpies -1121.396316 Eh
Sum of electronic and thermal Free Energies -1121.450914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7737 -0.1871 0.3838 0.8837

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6303 -115.3154 -92.0581 13.8621 -0.8718 1.8387

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