GENERAL INFO

Title: 000230876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16N2O5
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: -875.094618642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 0.0824 0.0001 0.0824

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0643 -97.7846 -105.5949 0.0611 -20.9286 0.0287

JOB |

Energies

Energy Value Units
SCF Done: -875.094626266 Eh
Zero-point correction 0.260980 Eh
Thermal correction to Energy 0.279780 Eh
Thermal correction to Enthalpy 0.280724 Eh
Thermal correction to Gibbs Free Energy 0.208898 Eh
Sum of electronic and zero-point Energies -874.833646 Eh
Sum of electronic and thermal Energies -874.814847 Eh
Sum of electronic and thermal Enthalpies -874.813903 Eh
Sum of electronic and thermal Free Energies -874.885728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 0.0001 0.0823 0.0823

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1513 -108.5057 -97.7803 16.2769 0.0194 -0.0116

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