GENERAL INFO

Title: 000149054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 N 3 O 4
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: -779.160233714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2825 0.9136 0.6752 5.4033

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6361 -79.0895 -90.2653 0.5283 -12.4939 -0.0766

JOB |

Energies

Energy Value Units
SCF Done: -779.160240418 Eh
Zero-point correction 0.261078 Eh
Thermal correction to Energy 0.278554 Eh
Thermal correction to Enthalpy 0.279498 Eh
Thermal correction to Gibbs Free Energy 0.211445 Eh
Sum of electronic and zero-point Energies -778.899162 Eh
Sum of electronic and thermal Energies -778.881687 Eh
Sum of electronic and thermal Enthalpies -778.880743 Eh
Sum of electronic and thermal Free Energies -778.948795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2720 -0.5670 -1.0410 5.4036

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9557 -80.0144 -90.4619 -5.5435 13.5081 3.2963

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