GENERAL INFO

Title: 000230230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18N2O5
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: -876.358509168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7577 5.0723 1.3465 5.3024

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9368 -113.8771 -104.5313 1.4846 -2.9932 6.0819

JOB |

Energies

Energy Value Units
SCF Done: -876.358468656 Eh
Zero-point correction 0.281769 Eh
Thermal correction to Energy 0.300180 Eh
Thermal correction to Enthalpy 0.301124 Eh
Thermal correction to Gibbs Free Energy 0.232128 Eh
Sum of electronic and zero-point Energies -876.076700 Eh
Sum of electronic and thermal Energies -876.058289 Eh
Sum of electronic and thermal Enthalpies -876.057344 Eh
Sum of electronic and thermal Free Energies -876.126340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8028 -5.1749 -0.8295 5.3021

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3046 -113.3606 -105.7315 -1.9518 4.2660 6.3221

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