GENERAL INFO

Title: 000186010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 N 5 O 3
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: -1158.39477536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1329 -0.8383 1.3179 3.5006

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6321 -138.6681 -152.6455 7.2605 4.4034 0.0458

JOB |

Energies

Energy Value Units
SCF Done: -1158.39472294 Eh
Zero-point correction 0.367932 Eh
Thermal correction to Energy 0.391923 Eh
Thermal correction to Enthalpy 0.392868 Eh
Thermal correction to Gibbs Free Energy 0.312243 Eh
Sum of electronic and zero-point Energies -1158.026791 Eh
Sum of electronic and thermal Energies -1158.002800 Eh
Sum of electronic and thermal Enthalpies -1158.001855 Eh
Sum of electronic and thermal Free Energies -1158.082480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0357 -0.9485 -1.4616 3.5002

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4713 -141.5756 -152.1350 -9.4493 2.5553 2.7502

Report data Creative Commons License
This HTML file Creative Commons License