GENERAL INFO

Title: 000228829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7N5O5
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: -843.664139922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4934 0.2974 -1.4206 5.6819

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2440 -91.1611 -89.7027 -3.1545 -1.3343 3.4497

JOB |

Energies

Energy Value Units
SCF Done: -843.664106865 Eh
Zero-point correction 0.151273 Eh
Thermal correction to Energy 0.165393 Eh
Thermal correction to Enthalpy 0.166337 Eh
Thermal correction to Gibbs Free Energy 0.110609 Eh
Sum of electronic and zero-point Energies -843.512834 Eh
Sum of electronic and thermal Energies -843.498714 Eh
Sum of electronic and thermal Enthalpies -843.497770 Eh
Sum of electronic and thermal Free Energies -843.553498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3407 -1.1442 1.5650 5.6817

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8812 -87.4001 -91.2225 7.6278 -0.1218 3.3237

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