GENERAL INFO

Title: 000291348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H17N5O2
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: -1194.84856016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0694 -1.8672 -0.6608 7.3416

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.4491 -134.5456 -156.7806 13.3581 -5.2371 1.3154

JOB |

Energies

Energy Value Units
SCF Done: -1194.84851695 Eh
Zero-point correction 0.332466 Eh
Thermal correction to Energy 0.354335 Eh
Thermal correction to Enthalpy 0.355279 Eh
Thermal correction to Gibbs Free Energy 0.276552 Eh
Sum of electronic and zero-point Energies -1194.516051 Eh
Sum of electronic and thermal Energies -1194.494182 Eh
Sum of electronic and thermal Enthalpies -1194.493237 Eh
Sum of electronic and thermal Free Energies -1194.571965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0624 -2.0032 -0.0763 7.3414

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.4030 -134.7135 -156.0395 11.6992 -6.4282 -3.3615

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