GENERAL INFO

Title: 000296458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N4O5
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: -1021.38496356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5248 2.8656 -1.5040 3.5775

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9347 -124.7699 -118.8505 12.7927 -2.0602 2.4046

JOB |

Energies

Energy Value Units
SCF Done: -1021.38499938 Eh
Zero-point correction 0.258673 Eh
Thermal correction to Energy 0.276730 Eh
Thermal correction to Enthalpy 0.277674 Eh
Thermal correction to Gibbs Free Energy 0.212656 Eh
Sum of electronic and zero-point Energies -1021.126327 Eh
Sum of electronic and thermal Energies -1021.108269 Eh
Sum of electronic and thermal Enthalpies -1021.107325 Eh
Sum of electronic and thermal Free Energies -1021.172343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7896 -2.7421 1.4411 3.5775

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3242 -126.5734 -118.8333 -8.7338 1.1529 2.5082

Report data Creative Commons License
This HTML file Creative Commons License