GENERAL INFO

Title: 000290522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9N5O3
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: -732.604676853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0169 -1.4613 0.0018 1.7803

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2866 -85.2576 -81.2711 13.9040 0.0056 -0.0038

JOB |

Energies

Energy Value Units
SCF Done: -732.604674612 Eh
Zero-point correction 0.170070 Eh
Thermal correction to Energy 0.183620 Eh
Thermal correction to Enthalpy 0.184564 Eh
Thermal correction to Gibbs Free Energy 0.128405 Eh
Sum of electronic and zero-point Energies -732.434604 Eh
Sum of electronic and thermal Energies -732.421055 Eh
Sum of electronic and thermal Enthalpies -732.420111 Eh
Sum of electronic and thermal Free Energies -732.476269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0629 1.4279 -0.0018 1.7801

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7401 -85.9998 -81.2712 -13.0337 -0.0060 -0.0036

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