GENERAL INFO

Title: 000087238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 3 N 3 O 6
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: -806.952480393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2846 -0.2977 1.3796 1.4398

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6202 -88.6708 -79.7046 -0.5636 -6.0355 2.7799

JOB |

Energies

Energy Value Units
SCF Done: -806.952460065 Eh
Zero-point correction 0.098251 Eh
Thermal correction to Energy 0.110274 Eh
Thermal correction to Enthalpy 0.111219 Eh
Thermal correction to Gibbs Free Energy 0.059026 Eh
Sum of electronic and zero-point Energies -806.854209 Eh
Sum of electronic and thermal Energies -806.842186 Eh
Sum of electronic and thermal Enthalpies -806.841242 Eh
Sum of electronic and thermal Free Energies -806.893434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2790 0.2580 1.3887 1.4398

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2333 -88.7150 -80.1038 -0.1353 6.3490 -2.2414

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