GENERAL INFO

Title: 000286592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12ClN5
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: -1083.09695497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7517 4.0195 0.8328 4.4630

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3454 -99.5996 -97.0515 10.2037 12.0243 -0.5759

JOB |

Energies

Energy Value Units
SCF Done: -1083.09694766 Eh
Zero-point correction 0.212253 Eh
Thermal correction to Energy 0.226252 Eh
Thermal correction to Enthalpy 0.227196 Eh
Thermal correction to Gibbs Free Energy 0.168205 Eh
Sum of electronic and zero-point Energies -1082.884695 Eh
Sum of electronic and thermal Energies -1082.870696 Eh
Sum of electronic and thermal Enthalpies -1082.869752 Eh
Sum of electronic and thermal Free Energies -1082.928742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4619 -4.1907 0.4651 4.4626

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2440 -97.3684 -96.0350 10.5833 -11.3187 -1.2836

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