GENERAL INFO

Title: 000213803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20N4O5
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: -1215.25964496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7787 0.9167 3.2777 3.8403

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7748 -157.6907 -138.4966 -3.9862 7.0099 13.2156

JOB |

Energies

Energy Value Units
SCF Done: -1215.25961362 Eh
Zero-point correction 0.352508 Eh
Thermal correction to Energy 0.377012 Eh
Thermal correction to Enthalpy 0.377956 Eh
Thermal correction to Gibbs Free Energy 0.298701 Eh
Sum of electronic and zero-point Energies -1214.907105 Eh
Sum of electronic and thermal Energies -1214.882602 Eh
Sum of electronic and thermal Enthalpies -1214.881658 Eh
Sum of electronic and thermal Free Energies -1214.960913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5417 1.5900 3.1368 3.8398

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8698 -152.7535 -143.5005 -5.6565 7.9351 14.4198

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