GENERAL INFO

Title: 000128254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 11 Cl 1 N 4 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: -1482.54641667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1123 -5.8597 0.0058 7.1587

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0981 -145.2703 -135.4221 10.9317 0.0111 0.0095

JOB |

Energies

Energy Value Units
SCF Done: -1482.54640789 Eh
Zero-point correction 0.247681 Eh
Thermal correction to Energy 0.267163 Eh
Thermal correction to Enthalpy 0.268108 Eh
Thermal correction to Gibbs Free Energy 0.197086 Eh
Sum of electronic and zero-point Energies -1482.298727 Eh
Sum of electronic and thermal Energies -1482.279244 Eh
Sum of electronic and thermal Enthalpies -1482.278300 Eh
Sum of electronic and thermal Free Energies -1482.349322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5033 6.2428 0.0008 7.1586

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0930 -141.5537 -135.4248 -8.0604 -0.0144 -0.0103

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