GENERAL INFO

Title: 000254588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9ClN4O2
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: -1214.88676118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3296 1.9257 -0.1770 3.0276

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6187 -107.3964 -104.2497 -4.9118 -0.2440 -0.5501

JOB |

Energies

Energy Value Units
SCF Done: -1214.88676838 Eh
Zero-point correction 0.183488 Eh
Thermal correction to Energy 0.199629 Eh
Thermal correction to Enthalpy 0.200573 Eh
Thermal correction to Gibbs Free Energy 0.136550 Eh
Sum of electronic and zero-point Energies -1214.703281 Eh
Sum of electronic and thermal Energies -1214.687140 Eh
Sum of electronic and thermal Enthalpies -1214.686195 Eh
Sum of electronic and thermal Free Energies -1214.750218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1900 2.0841 0.1670 3.0278

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4397 -107.9454 -104.2601 9.4281 -0.5107 0.5919

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