GENERAL INFO

Title: 000189213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 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: -927.163855276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5960 -2.3743 -0.3607 5.1856

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6946 -83.3214 -101.6706 7.6435 -5.1457 -0.3469

JOB |

Energies

Energy Value Units
SCF Done: -927.163867336 Eh
Zero-point correction 0.230623 Eh
Thermal correction to Energy 0.247056 Eh
Thermal correction to Enthalpy 0.248000 Eh
Thermal correction to Gibbs Free Energy 0.185812 Eh
Sum of electronic and zero-point Energies -926.933245 Eh
Sum of electronic and thermal Energies -926.916812 Eh
Sum of electronic and thermal Enthalpies -926.915867 Eh
Sum of electronic and thermal Free Energies -926.978056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5546 2.4152 -0.5610 5.1858

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6430 -83.8762 -102.8230 6.4785 8.2835 1.6970

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