GENERAL INFO

Title: 000290399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19Cl2N5O
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: -1888.75898381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3333 2.5209 4.1231 10.5103

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.6156 -158.2697 -160.9113 -33.3398 -46.0587 10.9336

JOB |

Energies

Energy Value Units
SCF Done: -1888.75903862 Eh
Zero-point correction 0.334515 Eh
Thermal correction to Energy 0.358251 Eh
Thermal correction to Enthalpy 0.359196 Eh
Thermal correction to Gibbs Free Energy 0.277222 Eh
Sum of electronic and zero-point Energies -1888.424523 Eh
Sum of electronic and thermal Energies -1888.400787 Eh
Sum of electronic and thermal Enthalpies -1888.399843 Eh
Sum of electronic and thermal Free Energies -1888.481817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0905 2.5760 1.4269 10.5114

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.6805 -138.7605 -160.0244 -31.9636 -17.4527 17.4842

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