GENERAL INFO

Title: 000071857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 N 5 O 5
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: -1308.67381378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3862 5.6942 -2.2586 6.1380

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7822 -145.3273 -153.8621 -3.8175 9.9723 10.4146

JOB |

Energies

Energy Value Units
SCF Done: -1308.67374935 Eh
Zero-point correction 0.374607 Eh
Thermal correction to Energy 0.400015 Eh
Thermal correction to Enthalpy 0.400959 Eh
Thermal correction to Gibbs Free Energy 0.320452 Eh
Sum of electronic and zero-point Energies -1308.299142 Eh
Sum of electronic and thermal Energies -1308.273735 Eh
Sum of electronic and thermal Enthalpies -1308.272791 Eh
Sum of electronic and thermal Free Energies -1308.353298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7020 3.0999 2.4406 6.1380

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9696 -156.4834 -156.7817 7.5981 -1.3167 -14.8575

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