GENERAL INFO

Title: 000289913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22N4O5
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: -1216.31769206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0218 -1.0186 -0.1215 8.0871

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.2358 -158.0732 -145.0874 -7.7131 3.8211 2.1948

JOB |

Energies

Energy Value Units
SCF Done: -1216.31768410 Eh
Zero-point correction 0.373039 Eh
Thermal correction to Energy 0.397846 Eh
Thermal correction to Enthalpy 0.398790 Eh
Thermal correction to Gibbs Free Energy 0.314954 Eh
Sum of electronic and zero-point Energies -1215.944645 Eh
Sum of electronic and thermal Energies -1215.919838 Eh
Sum of electronic and thermal Enthalpies -1215.918894 Eh
Sum of electronic and thermal Free Energies -1216.002730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9494 1.4748 0.1494 8.0864

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.3970 -157.5922 -144.6506 -5.4648 -1.3005 -0.8416

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