GENERAL INFO

Title: 000118405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 N 5 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: -1232.13333455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5836 -1.8373 -1.7822 5.2498

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.7287 -139.4800 -155.7711 6.3295 15.2160 3.8585

JOB |

Energies

Energy Value Units
SCF Done: -1232.13331889 Eh
Zero-point correction 0.346881 Eh
Thermal correction to Energy 0.369600 Eh
Thermal correction to Enthalpy 0.370544 Eh
Thermal correction to Gibbs Free Energy 0.291835 Eh
Sum of electronic and zero-point Energies -1231.786438 Eh
Sum of electronic and thermal Energies -1231.763719 Eh
Sum of electronic and thermal Enthalpies -1231.762775 Eh
Sum of electronic and thermal Free Energies -1231.841484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5450 2.4752 -0.8808 5.2497

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.0551 -139.1102 -156.3193 9.6372 -12.6493 3.0405

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