GENERAL INFO

Title: 000224229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13NO5
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: -742.633259636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2474 -3.6523 -1.7043 4.6146

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6164 -82.0188 -90.5806 6.8035 -3.2930 -5.8327

JOB |

Energies

Energy Value Units
SCF Done: -742.633258238 Eh
Zero-point correction 0.209953 Eh
Thermal correction to Energy 0.226511 Eh
Thermal correction to Enthalpy 0.227456 Eh
Thermal correction to Gibbs Free Energy 0.162925 Eh
Sum of electronic and zero-point Energies -742.423305 Eh
Sum of electronic and thermal Energies -742.406747 Eh
Sum of electronic and thermal Enthalpies -742.405803 Eh
Sum of electronic and thermal Free Energies -742.470333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1699 -3.6827 1.7385 4.6145

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0780 -82.5730 -91.0921 -6.5239 -2.5050 5.5242

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