GENERAL INFO

Title: 000265523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16N4O3
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: -1138.72313275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9747 4.7355 -1.0183 8.4916

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6160 -162.3524 -145.8575 13.4579 -2.7267 18.4165

JOB |

Energies

Energy Value Units
SCF Done: -1138.72310424 Eh
Zero-point correction 0.312808 Eh
Thermal correction to Energy 0.334068 Eh
Thermal correction to Enthalpy 0.335012 Eh
Thermal correction to Gibbs Free Energy 0.259489 Eh
Sum of electronic and zero-point Energies -1138.410296 Eh
Sum of electronic and thermal Energies -1138.389036 Eh
Sum of electronic and thermal Enthalpies -1138.388092 Eh
Sum of electronic and thermal Free Energies -1138.463616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8269 -4.9174 1.1471 8.4914

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0718 -164.9330 -143.4334 -11.3941 0.1250 17.9119

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