GENERAL INFO

Title: 000005375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 N 7 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: -1419.32275439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1899 2.7670 -2.4758 4.3106

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.4661 -222.3168 -162.2243 -2.4786 7.9226 -3.6888

JOB |

Energies

Energy Value Units
SCF Done: -1419.32270701 Eh
Zero-point correction 0.413037 Eh
Thermal correction to Energy 0.440487 Eh
Thermal correction to Enthalpy 0.441432 Eh
Thermal correction to Gibbs Free Energy 0.350937 Eh
Sum of electronic and zero-point Energies -1418.909670 Eh
Sum of electronic and thermal Energies -1418.882220 Eh
Sum of electronic and thermal Enthalpies -1418.881275 Eh
Sum of electronic and thermal Free Energies -1418.971770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2864 -2.6698 3.3726 4.3110

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.9239 -205.6915 -159.6362 17.8329 -6.3310 3.4943

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