GENERAL INFO

Title: 000230066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22N6O2
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: -1328.79881304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7716 -1.3411 -0.0610 4.0034

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6831 -170.3002 -176.1962 29.4165 -2.1867 0.2709

JOB |

Energies

Energy Value Units
SCF Done: -1328.79878986 Eh
Zero-point correction 0.410628 Eh
Thermal correction to Energy 0.435975 Eh
Thermal correction to Enthalpy 0.436919 Eh
Thermal correction to Gibbs Free Energy 0.354292 Eh
Sum of electronic and zero-point Energies -1328.388162 Eh
Sum of electronic and thermal Energies -1328.362815 Eh
Sum of electronic and thermal Enthalpies -1328.361871 Eh
Sum of electronic and thermal Free Energies -1328.444498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9322 -0.7518 -0.0495 4.0038

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8668 -161.8824 -175.7738 28.1244 2.0821 2.9472

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