GENERAL INFO

Title: 000278076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12N4O
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: -909.927412199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2369 -0.0023 -2.9413 5.1577

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0641 -149.2892 -118.4856 -0.0141 -14.3934 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -909.927429740 Eh
Zero-point correction 0.244368 Eh
Thermal correction to Energy 0.263275 Eh
Thermal correction to Enthalpy 0.264220 Eh
Thermal correction to Gibbs Free Energy 0.196830 Eh
Sum of electronic and zero-point Energies -909.683062 Eh
Sum of electronic and thermal Energies -909.664154 Eh
Sum of electronic and thermal Enthalpies -909.663210 Eh
Sum of electronic and thermal Free Energies -909.730600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2829 -0.0023 -2.8737 5.1577

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2402 -149.2891 -119.3226 -0.0211 -13.3091 -0.0030

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