GENERAL INFO

Title: 000296377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14N4O4
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: -1250.59712492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4315 9.8774 0.5179 9.9003

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.1384 -152.0364 -149.6576 -8.9840 2.4477 5.5073

JOB |

Energies

Energy Value Units
SCF Done: -1250.59714585 Eh
Zero-point correction 0.298377 Eh
Thermal correction to Energy 0.320761 Eh
Thermal correction to Enthalpy 0.321705 Eh
Thermal correction to Gibbs Free Energy 0.243319 Eh
Sum of electronic and zero-point Energies -1250.298769 Eh
Sum of electronic and thermal Energies -1250.276385 Eh
Sum of electronic and thermal Enthalpies -1250.275441 Eh
Sum of electronic and thermal Free Energies -1250.353827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1065 9.8707 -0.7560 9.9002

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.5354 -148.6223 -151.1845 -5.4664 4.6037 5.5484

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