GENERAL INFO

Title: 000228164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22N6O5
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: -1477.95854519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4244 -11.0598 -5.8077 14.0472

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5602 -152.4349 -176.7181 14.2664 22.1420 28.7374

JOB |

Energies

Energy Value Units
SCF Done: -1477.95855633 Eh
Zero-point correction 0.403217 Eh
Thermal correction to Energy 0.433517 Eh
Thermal correction to Enthalpy 0.434461 Eh
Thermal correction to Gibbs Free Energy 0.336227 Eh
Sum of electronic and zero-point Energies -1477.555339 Eh
Sum of electronic and thermal Energies -1477.525039 Eh
Sum of electronic and thermal Enthalpies -1477.524095 Eh
Sum of electronic and thermal Free Energies -1477.622330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.0790 3.4309 -3.8070 14.0472

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1953 -155.1776 -189.4876 -23.8170 -14.2387 24.0718

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