GENERAL INFO

Title: 000250196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16N2O4
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: -762.032719775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3782 -1.0841 -0.6575 1.8727

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3499 -95.7929 -84.7895 -0.2443 -8.4793 -0.2460

JOB |

Energies

Energy Value Units
SCF Done: -762.032688281 Eh
Zero-point correction 0.254578 Eh
Thermal correction to Energy 0.270873 Eh
Thermal correction to Enthalpy 0.271817 Eh
Thermal correction to Gibbs Free Energy 0.208975 Eh
Sum of electronic and zero-point Energies -761.778110 Eh
Sum of electronic and thermal Energies -761.761815 Eh
Sum of electronic and thermal Enthalpies -761.760871 Eh
Sum of electronic and thermal Free Energies -761.823713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1839 1.2830 -0.6783 1.8729

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7096 -95.6097 -85.2515 1.9025 8.1073 1.1719

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