GENERAL INFO

Title: 000211785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125696
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: -736.316173844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8140 1.5788 -1.6453 8.1399

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9637 -74.2595 -84.4813 -6.7508 0.0914 1.2004

JOB |

Energies

Energy Value Units
SCF Done: -736.316176580 Eh
Zero-point correction 0.167533 Eh
Thermal correction to Energy 0.181031 Eh
Thermal correction to Enthalpy 0.181975 Eh
Thermal correction to Gibbs Free Energy 0.125548 Eh
Sum of electronic and zero-point Energies -736.148644 Eh
Sum of electronic and thermal Energies -736.135145 Eh
Sum of electronic and thermal Enthalpies -736.134201 Eh
Sum of electronic and thermal Free Energies -736.190629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6071 4.6426 -1.0253 8.1400

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0529 -82.2186 -84.4021 -9.8946 -0.8222 1.2340

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