GENERAL INFO

Title: 000258129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H17N5O3
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: -1308.21802095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2757 0.2793 0.2736 2.3091

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9323 -157.3619 -165.5871 -2.5993 0.7994 -1.4001

JOB |

Energies

Energy Value Units
SCF Done: -1308.21801327 Eh
Zero-point correction 0.345031 Eh
Thermal correction to Energy 0.369706 Eh
Thermal correction to Enthalpy 0.370650 Eh
Thermal correction to Gibbs Free Energy 0.286742 Eh
Sum of electronic and zero-point Energies -1307.872982 Eh
Sum of electronic and thermal Energies -1307.848307 Eh
Sum of electronic and thermal Enthalpies -1307.847363 Eh
Sum of electronic and thermal Free Energies -1307.931271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2690 0.3306 -0.2696 2.3087

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6085 -157.0007 -165.7363 3.2568 0.8148 0.8128

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