GENERAL INFO

Title: 000237019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9ClN4O2
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: -1176.88206063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6726 1.1500 2.9753 6.5080

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8687 -94.2344 -104.6350 4.6017 0.7407 8.4236

JOB |

Energies

Energy Value Units
SCF Done: -1176.88204932 Eh
Zero-point correction 0.179072 Eh
Thermal correction to Energy 0.193723 Eh
Thermal correction to Enthalpy 0.194667 Eh
Thermal correction to Gibbs Free Energy 0.133085 Eh
Sum of electronic and zero-point Energies -1176.702978 Eh
Sum of electronic and thermal Energies -1176.688326 Eh
Sum of electronic and thermal Enthalpies -1176.687382 Eh
Sum of electronic and thermal Free Energies -1176.748965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5023 3.4687 0.2111 6.5078

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3815 -101.9225 -94.8609 -1.6853 -2.8737 -9.3626

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