GENERAL INFO

Title: 000241890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9N3O4
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: -736.471493142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3124 1.7368 0.1964 2.8986

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3216 -84.2354 -80.7782 -3.3366 6.0349 -1.7535

JOB |

Energies

Energy Value Units
SCF Done: -736.471453327 Eh
Zero-point correction 0.171704 Eh
Thermal correction to Energy 0.184772 Eh
Thermal correction to Enthalpy 0.185716 Eh
Thermal correction to Gibbs Free Energy 0.130397 Eh
Sum of electronic and zero-point Energies -736.299749 Eh
Sum of electronic and thermal Energies -736.286682 Eh
Sum of electronic and thermal Enthalpies -736.285738 Eh
Sum of electronic and thermal Free Energies -736.341057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3046 1.7106 -0.4050 2.8985

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0293 -83.5877 -81.2749 4.2060 5.5732 2.2839

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