GENERAL INFO

Title: 000218458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H15N5O2
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: -1231.69708566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1803 5.5125 4.7982 7.9702

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5887 -158.4186 -167.7482 -15.4480 -11.7309 -7.9795

JOB |

Energies

Energy Value Units
SCF Done: -1231.69712081 Eh
Zero-point correction 0.316626 Eh
Thermal correction to Energy 0.339219 Eh
Thermal correction to Enthalpy 0.340163 Eh
Thermal correction to Gibbs Free Energy 0.261511 Eh
Sum of electronic and zero-point Energies -1231.380495 Eh
Sum of electronic and thermal Energies -1231.357902 Eh
Sum of electronic and thermal Enthalpies -1231.356958 Eh
Sum of electronic and thermal Free Energies -1231.435610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0190 6.6572 -1.7479 7.9703

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6000 -159.8447 -159.2540 21.2093 -5.8179 6.7570

Report data Creative Commons License
This HTML file Creative Commons License