GENERAL INFO

Title: 000260037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H16N4O3
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: -1290.89392509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6945 -3.2579 -1.9339 4.1503

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9692 -171.2817 -170.9047 -26.4350 0.9684 4.2094

JOB |

Energies

Energy Value Units
SCF Done: -1290.89386916 Eh
Zero-point correction 0.332701 Eh
Thermal correction to Energy 0.356726 Eh
Thermal correction to Enthalpy 0.357671 Eh
Thermal correction to Gibbs Free Energy 0.274467 Eh
Sum of electronic and zero-point Energies -1290.561168 Eh
Sum of electronic and thermal Energies -1290.537143 Eh
Sum of electronic and thermal Enthalpies -1290.536199 Eh
Sum of electronic and thermal Free Energies -1290.619403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6107 -2.5397 2.8599 4.1502

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5878 -172.2827 -168.6901 26.2617 -7.1470 -3.6764

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