GENERAL INFO

Title: 000047634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 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: -1230.90424745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3527 -6.7931 3.2981 11.2602

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6038 -157.8041 -148.5000 -6.8896 22.4986 -2.5599

JOB |

Energies

Energy Value Units
SCF Done: -1230.90432461 Eh
Zero-point correction 0.326220 Eh
Thermal correction to Energy 0.347286 Eh
Thermal correction to Enthalpy 0.348230 Eh
Thermal correction to Gibbs Free Energy 0.275974 Eh
Sum of electronic and zero-point Energies -1230.578104 Eh
Sum of electronic and thermal Energies -1230.557039 Eh
Sum of electronic and thermal Enthalpies -1230.556095 Eh
Sum of electronic and thermal Free Energies -1230.628350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6012 7.1861 -1.0873 11.2607

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.2132 -149.8884 -152.7953 -16.9170 -13.6492 6.8312

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