GENERAL INFO

Title: 000022132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 N 3 O 8
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: -959.392917005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9519 -0.5110 0.1816 4.9815

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9222 -102.6025 -97.0261 -3.8470 -0.0785 0.2848

JOB |

Energies

Energy Value Units
SCF Done: -959.392894883 Eh
Zero-point correction 0.144847 Eh
Thermal correction to Energy 0.162000 Eh
Thermal correction to Enthalpy 0.162944 Eh
Thermal correction to Gibbs Free Energy 0.095135 Eh
Sum of electronic and zero-point Energies -959.248048 Eh
Sum of electronic and thermal Energies -959.230895 Eh
Sum of electronic and thermal Enthalpies -959.229951 Eh
Sum of electronic and thermal Free Energies -959.297760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9559 -0.4330 -0.2574 4.9814

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2644 -102.7384 -97.0369 3.5275 -0.1916 0.2463

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