GENERAL INFO

Title: 000272462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9N3O6
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: -1000.69633191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4836 2.3217 -0.0075 5.9548

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9013 -117.6904 -104.7651 7.3329 -5.9996 -2.1193

JOB |

Energies

Energy Value Units
SCF Done: -1000.69637058 Eh
Zero-point correction 0.191525 Eh
Thermal correction to Energy 0.209107 Eh
Thermal correction to Enthalpy 0.210052 Eh
Thermal correction to Gibbs Free Energy 0.143972 Eh
Sum of electronic and zero-point Energies -1000.504846 Eh
Sum of electronic and thermal Energies -1000.487263 Eh
Sum of electronic and thermal Enthalpies -1000.486319 Eh
Sum of electronic and thermal Free Energies -1000.552399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4723 -2.3169 0.3782 5.9546

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3966 -116.1243 -106.6347 8.7923 4.4788 4.6408

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