GENERAL INFO

Title: 000239955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H13N3O3
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: -625.598370631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8957 -1.2320 -0.1365 5.0502

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5579 -62.8922 -76.2838 -8.4704 -0.5608 -1.8261

JOB |

Energies

Energy Value Units
SCF Done: -625.598377487 Eh
Zero-point correction 0.202810 Eh
Thermal correction to Energy 0.216916 Eh
Thermal correction to Enthalpy 0.217860 Eh
Thermal correction to Gibbs Free Energy 0.160284 Eh
Sum of electronic and zero-point Energies -625.395567 Eh
Sum of electronic and thermal Energies -625.381462 Eh
Sum of electronic and thermal Enthalpies -625.380517 Eh
Sum of electronic and thermal Free Energies -625.438093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8830 1.2866 0.0773 5.0502

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5699 -62.9840 -76.3519 8.4439 1.0607 -1.0724

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