GENERAL INFO

Title: 000224269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9N3O4
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: -812.481308086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6970 0.3407 -0.1558 8.7051

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5289 -102.4085 -92.6476 3.1358 0.5822 -0.0717

JOB |

Energies

Energy Value Units
SCF Done: -812.481311271 Eh
Zero-point correction 0.180688 Eh
Thermal correction to Energy 0.195418 Eh
Thermal correction to Enthalpy 0.196362 Eh
Thermal correction to Gibbs Free Energy 0.135644 Eh
Sum of electronic and zero-point Energies -812.300623 Eh
Sum of electronic and thermal Energies -812.285893 Eh
Sum of electronic and thermal Enthalpies -812.284949 Eh
Sum of electronic and thermal Free Energies -812.345667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6945 0.4258 0.0848 8.7053

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5778 -102.1048 -93.0168 2.8343 -0.1498 -1.8294

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