GENERAL INFO

Title: 000286843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16N2O3
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: -724.916235417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6295 4.5095 0.3130 5.2295

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6896 -96.0717 -86.6141 8.0036 -3.2826 -0.7872

JOB |

Energies

Energy Value Units
SCF Done: -724.916208173 Eh
Zero-point correction 0.254991 Eh
Thermal correction to Energy 0.270474 Eh
Thermal correction to Enthalpy 0.271418 Eh
Thermal correction to Gibbs Free Energy 0.210349 Eh
Sum of electronic and zero-point Energies -724.661218 Eh
Sum of electronic and thermal Energies -724.645734 Eh
Sum of electronic and thermal Enthalpies -724.644790 Eh
Sum of electronic and thermal Free Energies -724.705860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4828 4.2889 1.6696 5.2294

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0958 -95.0731 -87.8747 9.0732 -0.3470 -3.6345

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