GENERAL INFO

Title: 000291347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181970
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: -1194.84462134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5565 1.4141 -0.9535 2.3090

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2911 -161.4694 -156.1688 -5.4554 -6.1375 3.7851

JOB |

Energies

Energy Value Units
SCF Done: -1194.84456248 Eh
Zero-point correction 0.332656 Eh
Thermal correction to Energy 0.355332 Eh
Thermal correction to Enthalpy 0.356276 Eh
Thermal correction to Gibbs Free Energy 0.275801 Eh
Sum of electronic and zero-point Energies -1194.511906 Eh
Sum of electronic and thermal Energies -1194.489230 Eh
Sum of electronic and thermal Enthalpies -1194.488286 Eh
Sum of electronic and thermal Free Energies -1194.568761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8119 -1.2779 -0.6456 2.3093

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7162 -119.9617 -156.5533 -4.2503 2.0028 3.5931

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