GENERAL INFO

Title: 000192288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 Cl 1 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: -1538.92984277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7187 1.7752 3.2514 3.7735

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0485 -150.8484 -155.6222 -20.8413 -13.4987 1.5526

JOB |

Energies

Energy Value Units
SCF Done: -1538.92986603 Eh
Zero-point correction 0.285839 Eh
Thermal correction to Energy 0.307129 Eh
Thermal correction to Enthalpy 0.308073 Eh
Thermal correction to Gibbs Free Energy 0.233179 Eh
Sum of electronic and zero-point Energies -1538.644027 Eh
Sum of electronic and thermal Energies -1538.622737 Eh
Sum of electronic and thermal Enthalpies -1538.621793 Eh
Sum of electronic and thermal Free Energies -1538.696687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7275 2.2179 -2.9645 3.7731

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4227 -148.2872 -156.2725 22.5894 -9.3392 -1.0535

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