GENERAL INFO

Title: 000262923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16N4O2
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: -1025.46656333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.7048 -2.2018 0.0129 14.8687

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4490 -118.9694 -140.2474 -7.6928 -0.2265 0.3505

JOB |

Energies

Energy Value Units
SCF Done: -1025.46656465 Eh
Zero-point correction 0.301539 Eh
Thermal correction to Energy 0.321791 Eh
Thermal correction to Enthalpy 0.322736 Eh
Thermal correction to Gibbs Free Energy 0.250650 Eh
Sum of electronic and zero-point Energies -1025.165026 Eh
Sum of electronic and thermal Energies -1025.144773 Eh
Sum of electronic and thermal Enthalpies -1025.143829 Eh
Sum of electronic and thermal Free Energies -1025.215915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.7359 -1.9839 -0.0012 14.8689

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0397 -119.3427 -140.2524 7.3197 -0.0703 0.0102

Report data Creative Commons License
This HTML file Creative Commons License