GENERAL INFO

Title: 000253084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H16N4O5
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: -1403.02851497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3128 -1.8406 0.9965 8.5723

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.4912 -164.8452 -169.3027 -3.8584 5.0353 4.2000

JOB |

Energies

Energy Value Units
SCF Done: -1403.02855333 Eh
Zero-point correction 0.336477 Eh
Thermal correction to Energy 0.361006 Eh
Thermal correction to Enthalpy 0.361950 Eh
Thermal correction to Gibbs Free Energy 0.278691 Eh
Sum of electronic and zero-point Energies -1402.692076 Eh
Sum of electronic and thermal Energies -1402.667547 Eh
Sum of electronic and thermal Enthalpies -1402.666603 Eh
Sum of electronic and thermal Free Energies -1402.749862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0208 2.9903 0.4661 8.5728

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.5853 -167.4049 -168.5486 -11.6521 -1.1618 -4.3445

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