GENERAL INFO

Title: 000294728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14N4O5
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: -1097.49926958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8219 3.2179 -0.7945 3.4149

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6306 -139.1703 -135.3233 -16.3315 8.5087 6.9721

JOB |

Energies

Energy Value Units
SCF Done: -1097.49931330 Eh
Zero-point correction 0.268079 Eh
Thermal correction to Energy 0.288621 Eh
Thermal correction to Enthalpy 0.289565 Eh
Thermal correction to Gibbs Free Energy 0.217797 Eh
Sum of electronic and zero-point Energies -1097.231234 Eh
Sum of electronic and thermal Energies -1097.210692 Eh
Sum of electronic and thermal Enthalpies -1097.209748 Eh
Sum of electronic and thermal Free Energies -1097.281516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7507 -3.2596 -0.6876 3.4149

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1195 -142.4838 -130.6590 19.1843 -0.5696 2.8627

Report data Creative Commons License
This HTML file Creative Commons License