GENERAL INFO

Title: 000225061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N6O6
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: -1321.42557715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0039 -0.5937 -0.0029 0.5937

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7834 -155.9701 -153.1404 -0.0513 25.4734 0.0197

JOB |

Energies

Energy Value Units
SCF Done: -1321.42556185 Eh
Zero-point correction 0.311377 Eh
Thermal correction to Energy 0.336248 Eh
Thermal correction to Enthalpy 0.337192 Eh
Thermal correction to Gibbs Free Energy 0.255895 Eh
Sum of electronic and zero-point Energies -1321.114185 Eh
Sum of electronic and thermal Energies -1321.089314 Eh
Sum of electronic and thermal Enthalpies -1321.088370 Eh
Sum of electronic and thermal Free Energies -1321.169667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0035 -0.0004 0.5945 0.5945

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7278 -139.1942 -155.8714 25.8570 0.0018 -0.0017

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