GENERAL INFO

Title: 000272542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171163
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: -812.380427737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4102 3.8868 -2.0092 6.2124

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2290 -93.1958 -85.8477 4.6262 -5.4942 -1.3116

JOB |

Energies

Energy Value Units
SCF Done: -812.380454909 Eh
Zero-point correction 0.180393 Eh
Thermal correction to Energy 0.194175 Eh
Thermal correction to Enthalpy 0.195120 Eh
Thermal correction to Gibbs Free Energy 0.138492 Eh
Sum of electronic and zero-point Energies -812.200062 Eh
Sum of electronic and thermal Energies -812.186279 Eh
Sum of electronic and thermal Enthalpies -812.185335 Eh
Sum of electronic and thermal Free Energies -812.241963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8255 -1.8737 -3.4348 6.2124

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7309 -87.2070 -93.2057 -8.3955 -6.4157 -0.1324

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