GENERAL INFO

Title: 000279587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H16N4O5
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: -1441.08875967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1730 -8.4318 2.4539 8.8596

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.8320 -183.4182 -159.8503 7.0583 6.0286 5.3885

JOB |

Energies

Energy Value Units
SCF Done: -1441.08875555 Eh
Zero-point correction 0.341290 Eh
Thermal correction to Energy 0.367101 Eh
Thermal correction to Enthalpy 0.368045 Eh
Thermal correction to Gibbs Free Energy 0.282423 Eh
Sum of electronic and zero-point Energies -1440.747465 Eh
Sum of electronic and thermal Energies -1440.721655 Eh
Sum of electronic and thermal Enthalpies -1440.720711 Eh
Sum of electronic and thermal Free Energies -1440.806333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2589 8.7878 1.0994 8.8601

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.2238 -183.8896 -162.7680 -4.1577 20.0429 -1.6088

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