GENERAL INFO

Title: 000128173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 Cl 2 N 5 O 2
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: -2076.85223988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3579 1.1810 2.8316 5.3295

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3316 -171.3903 -180.1510 -12.7292 5.1115 -0.3984

JOB |

Energies

Energy Value Units
SCF Done: -2076.85219352 Eh
Zero-point correction 0.330490 Eh
Thermal correction to Energy 0.357733 Eh
Thermal correction to Enthalpy 0.358677 Eh
Thermal correction to Gibbs Free Energy 0.268679 Eh
Sum of electronic and zero-point Energies -2076.521704 Eh
Sum of electronic and thermal Energies -2076.494461 Eh
Sum of electronic and thermal Enthalpies -2076.493517 Eh
Sum of electronic and thermal Free Energies -2076.583515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3398 -2.1880 2.1851 5.3288

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9693 -172.9020 -177.3134 -9.8424 -10.4687 4.1450

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