GENERAL INFO

Title: 000286022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N4O5
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: -1214.15895375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9974 2.0733 -2.5762 3.4541

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7696 -148.4313 -140.0119 -2.6090 -6.7853 -0.5017

JOB |

Energies

Energy Value Units
SCF Done: -1214.15888159 Eh
Zero-point correction 0.330035 Eh
Thermal correction to Energy 0.354013 Eh
Thermal correction to Enthalpy 0.354957 Eh
Thermal correction to Gibbs Free Energy 0.272021 Eh
Sum of electronic and zero-point Energies -1213.828846 Eh
Sum of electronic and thermal Energies -1213.804868 Eh
Sum of electronic and thermal Enthalpies -1213.803924 Eh
Sum of electronic and thermal Free Energies -1213.886860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9564 3.0562 -1.2955 3.4544

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0429 -140.7953 -147.8162 -6.2700 -4.3272 1.5895

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