GENERAL INFO

Title: 000298782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14N4O2
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: -1062.28470500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 -3.9110 -0.4752 3.9398

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0286 -135.7370 -152.2796 1.0995 -9.2848 1.6385

JOB |

Energies

Energy Value Units
SCF Done: -1062.28473234 Eh
Zero-point correction 0.277907 Eh
Thermal correction to Energy 0.298932 Eh
Thermal correction to Enthalpy 0.299876 Eh
Thermal correction to Gibbs Free Energy 0.222668 Eh
Sum of electronic and zero-point Energies -1062.006826 Eh
Sum of electronic and thermal Energies -1061.985801 Eh
Sum of electronic and thermal Enthalpies -1061.984856 Eh
Sum of electronic and thermal Free Energies -1062.062064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -0.0335 3.9393 3.9394

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8983 -152.5551 -139.5249 -8.7424 -0.0788 -0.0852

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