GENERAL INFO

Title: 000100583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 2 O 5
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: -875.157491315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1896 -5.3831 -2.8003 6.1834

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5422 -115.3841 -97.2487 7.0139 2.7437 7.6328

JOB |

Energies

Energy Value Units
SCF Done: -875.157484004 Eh
Zero-point correction 0.263851 Eh
Thermal correction to Energy 0.280889 Eh
Thermal correction to Enthalpy 0.281834 Eh
Thermal correction to Gibbs Free Energy 0.217806 Eh
Sum of electronic and zero-point Energies -874.893633 Eh
Sum of electronic and thermal Energies -874.876595 Eh
Sum of electronic and thermal Enthalpies -874.875650 Eh
Sum of electronic and thermal Free Energies -874.939678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0892 5.3940 -2.8200 6.1834

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1069 -116.1955 -97.6800 5.3071 -3.1606 -6.8507

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