GENERAL INFO

Title: 000187669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 N 3 O 5
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: -851.958879254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2316 3.3815 0.3401 4.6897

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0698 -104.1787 -99.3688 -1.8066 5.7043 -7.8518

JOB |

Energies

Energy Value Units
SCF Done: -851.958858131 Eh
Zero-point correction 0.223656 Eh
Thermal correction to Energy 0.238827 Eh
Thermal correction to Enthalpy 0.239771 Eh
Thermal correction to Gibbs Free Energy 0.180472 Eh
Sum of electronic and zero-point Energies -851.735203 Eh
Sum of electronic and thermal Energies -851.720031 Eh
Sum of electronic and thermal Enthalpies -851.719087 Eh
Sum of electronic and thermal Free Energies -851.778386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7083 -2.8626 0.2160 4.6897

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4749 -107.4992 -96.8703 -4.2609 -4.0469 -4.6382

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