GENERAL INFO

Title: 000239484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9ClN4O
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: -1101.72073095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1320 -2.0614 -1.1361 6.5682

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2798 -96.4616 -93.7462 -3.3035 6.0972 -2.1700

JOB |

Energies

Energy Value Units
SCF Done: -1101.72071319 Eh
Zero-point correction 0.177749 Eh
Thermal correction to Energy 0.189848 Eh
Thermal correction to Enthalpy 0.190792 Eh
Thermal correction to Gibbs Free Energy 0.137494 Eh
Sum of electronic and zero-point Energies -1101.542965 Eh
Sum of electronic and thermal Energies -1101.530865 Eh
Sum of electronic and thermal Enthalpies -1101.529921 Eh
Sum of electronic and thermal Free Energies -1101.583219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2940 1.7212 0.7498 6.5680

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7684 -96.9846 -91.7587 -0.1847 -6.1277 -1.3957

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