GENERAL INFO

Title: 000271319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20N6O2
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: -1289.52613554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2739 -1.7967 -0.2266 5.5762

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9165 -147.8214 -160.3256 -10.9988 -5.0100 8.2952

JOB |

Energies

Energy Value Units
SCF Done: -1289.52601162 Eh
Zero-point correction 0.380455 Eh
Thermal correction to Energy 0.405302 Eh
Thermal correction to Enthalpy 0.406246 Eh
Thermal correction to Gibbs Free Energy 0.322606 Eh
Sum of electronic and zero-point Energies -1289.145557 Eh
Sum of electronic and thermal Energies -1289.120710 Eh
Sum of electronic and thermal Enthalpies -1289.119765 Eh
Sum of electronic and thermal Free Energies -1289.203406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2659 1.8347 -0.0315 5.5764

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3746 -143.1712 -164.1603 11.9138 2.3861 1.8329

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