GENERAL INFO

Title: 000291434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16N4O5
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: -1364.95349024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2649 1.8522 -0.5945 10.4476

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.5090 -158.6981 -172.4171 -7.7239 -2.1523 -1.2573

JOB |

Energies

Energy Value Units
SCF Done: -1364.95343999 Eh
Zero-point correction 0.329798 Eh
Thermal correction to Energy 0.353431 Eh
Thermal correction to Enthalpy 0.354375 Eh
Thermal correction to Gibbs Free Energy 0.274290 Eh
Sum of electronic and zero-point Energies -1364.623642 Eh
Sum of electronic and thermal Energies -1364.600009 Eh
Sum of electronic and thermal Enthalpies -1364.599065 Eh
Sum of electronic and thermal Free Energies -1364.679150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5360 4.2666 0.0559 10.4471

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.5855 -156.7833 -172.2546 0.3559 -0.9855 -0.3830

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