GENERAL INFO

Title: 000090690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 N 5 O 8
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: -1532.75390789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4992 0.7105 0.0633 2.5990

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.4215 -187.0281 -169.1783 31.7393 6.5001 -4.3559

JOB |

Energies

Energy Value Units
SCF Done: -1532.75385630 Eh
Zero-point correction 0.359786 Eh
Thermal correction to Energy 0.388273 Eh
Thermal correction to Enthalpy 0.389217 Eh
Thermal correction to Gibbs Free Energy 0.298257 Eh
Sum of electronic and zero-point Energies -1532.394070 Eh
Sum of electronic and thermal Energies -1532.365584 Eh
Sum of electronic and thermal Enthalpies -1532.364639 Eh
Sum of electronic and thermal Free Energies -1532.455599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3775 -1.0497 -0.0012 2.5989

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.2854 -178.1815 -169.8365 -28.5906 -8.8278 -4.5222

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