GENERAL INFO

Title: 000240841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9ClN4O
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: -1139.81391899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8685 -5.4900 2.0627 9.8136

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2511 -85.9997 -101.4903 -10.9463 9.1164 -2.2925

JOB |

Energies

Energy Value Units
SCF Done: -1139.81387491 Eh
Zero-point correction 0.182005 Eh
Thermal correction to Energy 0.196252 Eh
Thermal correction to Enthalpy 0.197196 Eh
Thermal correction to Gibbs Free Energy 0.139749 Eh
Sum of electronic and zero-point Energies -1139.631870 Eh
Sum of electronic and thermal Energies -1139.617623 Eh
Sum of electronic and thermal Enthalpies -1139.616679 Eh
Sum of electronic and thermal Free Energies -1139.674126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3326 6.0761 2.3720 9.8139

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0352 -87.0632 -101.0954 -14.4299 -10.8640 2.5714

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