GENERAL INFO

Title: 000299079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188378
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: -1215.11903801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0836 -4.6473 1.9642 11.2754

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7706 -172.6482 -143.9965 -12.9193 0.9322 3.0921

JOB |

Energies

Energy Value Units
SCF Done: -1215.11892816 Eh
Zero-point correction 0.351073 Eh
Thermal correction to Energy 0.374114 Eh
Thermal correction to Enthalpy 0.375058 Eh
Thermal correction to Gibbs Free Energy 0.297445 Eh
Sum of electronic and zero-point Energies -1214.767855 Eh
Sum of electronic and thermal Energies -1214.744815 Eh
Sum of electronic and thermal Enthalpies -1214.743870 Eh
Sum of electronic and thermal Free Energies -1214.821483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7226 -5.5858 1.1843 11.2753

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9764 -168.5639 -145.1744 -13.6479 3.7011 5.8833

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