GENERAL INFO

Title: 000286021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N4O5
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: -904.946258327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7547 -5.7944 1.7100 6.6398

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7685 -101.7984 -100.4746 30.0700 5.6070 0.9563

JOB |

Energies

Energy Value Units
SCF Done: -904.946257384 Eh
Zero-point correction 0.196045 Eh
Thermal correction to Energy 0.212195 Eh
Thermal correction to Enthalpy 0.213139 Eh
Thermal correction to Gibbs Free Energy 0.151031 Eh
Sum of electronic and zero-point Energies -904.750212 Eh
Sum of electronic and thermal Energies -904.734062 Eh
Sum of electronic and thermal Enthalpies -904.733118 Eh
Sum of electronic and thermal Free Energies -904.795226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7255 5.6851 -2.0836 6.6400

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7236 -102.7452 -100.4586 -31.0629 -3.5462 0.6510

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