GENERAL INFO

Title: 000282695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21N5O5
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: -1270.52610935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1263 1.0006 2.0236 3.8562

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0304 -148.2789 -154.8626 6.1643 5.2571 1.5415

JOB |

Energies

Energy Value Units
SCF Done: -1270.52605832 Eh
Zero-point correction 0.369836 Eh
Thermal correction to Energy 0.393331 Eh
Thermal correction to Enthalpy 0.394275 Eh
Thermal correction to Gibbs Free Energy 0.315325 Eh
Sum of electronic and zero-point Energies -1270.156223 Eh
Sum of electronic and thermal Energies -1270.132727 Eh
Sum of electronic and thermal Enthalpies -1270.131783 Eh
Sum of electronic and thermal Free Energies -1270.210734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1749 -2.0756 0.6915 3.8557

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1450 -155.0046 -147.4720 -5.0278 5.1776 -2.3634

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