GENERAL INFO

Title: 000283344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H9N5O6
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: -919.748394018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1882 -2.4829 1.5794 5.9646

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4473 -106.4667 -95.7166 -0.8313 -8.4159 -0.4869

JOB |

Energies

Energy Value Units
SCF Done: -919.748411224 Eh
Zero-point correction 0.171816 Eh
Thermal correction to Energy 0.188598 Eh
Thermal correction to Enthalpy 0.189543 Eh
Thermal correction to Gibbs Free Energy 0.124715 Eh
Sum of electronic and zero-point Energies -919.576595 Eh
Sum of electronic and thermal Energies -919.559813 Eh
Sum of electronic and thermal Enthalpies -919.558869 Eh
Sum of electronic and thermal Free Energies -919.623696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1125 -2.4970 1.7893 5.9645

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3851 -106.5257 -95.9610 -1.6592 -8.3314 0.4138

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