GENERAL INFO

Title: 000004397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 N 6 O 4
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: -1326.83940182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5358 -3.2637 -0.2845 5.5952

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3325 -167.7974 -159.6849 -14.0573 3.2825 20.0725

JOB |

Energies

Energy Value Units
SCF Done: -1326.83940043 Eh
Zero-point correction 0.395515 Eh
Thermal correction to Energy 0.421557 Eh
Thermal correction to Enthalpy 0.422502 Eh
Thermal correction to Gibbs Free Energy 0.335134 Eh
Sum of electronic and zero-point Energies -1326.443886 Eh
Sum of electronic and thermal Energies -1326.417843 Eh
Sum of electronic and thermal Enthalpies -1326.416899 Eh
Sum of electronic and thermal Free Energies -1326.504267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4647 -0.1730 -3.3677 5.5951

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9908 -159.6753 -167.8570 -2.2101 11.6483 20.5830

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