GENERAL INFO

Title: 000273317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N4O7
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: -1285.87353364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0435 3.4553 -0.7352 4.6629

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.3710 -151.6043 -141.1391 40.7874 -6.3455 7.5476

JOB |

Energies

Energy Value Units
SCF Done: -1285.87349447 Eh
Zero-point correction 0.281668 Eh
Thermal correction to Energy 0.305126 Eh
Thermal correction to Enthalpy 0.306070 Eh
Thermal correction to Gibbs Free Energy 0.224552 Eh
Sum of electronic and zero-point Energies -1285.591827 Eh
Sum of electronic and thermal Energies -1285.568369 Eh
Sum of electronic and thermal Enthalpies -1285.567425 Eh
Sum of electronic and thermal Free Energies -1285.648942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4342 -3.8702 -0.9117 4.6621

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.0677 -139.7569 -141.1704 31.4702 5.6516 -5.7678

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