GENERAL INFO

Title: 000224085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H11N3O4
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: -1194.10722316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0820 5.8872 -0.4086 5.9020

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1283 -157.5755 -145.2105 2.1413 3.1148 -2.8493

JOB |

Energies

Energy Value Units
SCF Done: -1194.10721630 Eh
Zero-point correction 0.259852 Eh
Thermal correction to Energy 0.279962 Eh
Thermal correction to Enthalpy 0.280906 Eh
Thermal correction to Gibbs Free Energy 0.209149 Eh
Sum of electronic and zero-point Energies -1193.847364 Eh
Sum of electronic and thermal Energies -1193.827254 Eh
Sum of electronic and thermal Enthalpies -1193.826310 Eh
Sum of electronic and thermal Free Energies -1193.898067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7693 -5.8507 0.0898 5.9017

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6785 -155.6924 -145.6725 2.4762 -2.6107 4.1768

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