GENERAL INFO

Title: 000190046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -837.098819766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0790 5.6540 1.0485 5.8507

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6784 -103.6222 -101.6006 -9.0042 0.3544 -8.5520

JOB |

Energies

Energy Value Units
SCF Done: -837.098767448 Eh
Zero-point correction 0.253432 Eh
Thermal correction to Energy 0.271814 Eh
Thermal correction to Enthalpy 0.272758 Eh
Thermal correction to Gibbs Free Energy 0.201617 Eh
Sum of electronic and zero-point Energies -836.845335 Eh
Sum of electronic and thermal Energies -836.826954 Eh
Sum of electronic and thermal Enthalpies -836.826010 Eh
Sum of electronic and thermal Free Energies -836.897150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1453 -3.7047 4.3813 5.8508

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9959 -108.7807 -96.9269 4.9227 -8.5430 5.2348

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