GENERAL INFO

Title: 000235532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H11NO3
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: -476.965651784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7862 -0.6106 2.7994 3.3764

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0353 -46.0866 -55.8414 -1.7675 -2.6244 5.1794

JOB |

Energies

Energy Value Units
SCF Done: -476.965648545 Eh
Zero-point correction 0.163692 Eh
Thermal correction to Energy 0.174727 Eh
Thermal correction to Enthalpy 0.175671 Eh
Thermal correction to Gibbs Free Energy 0.127421 Eh
Sum of electronic and zero-point Energies -476.801956 Eh
Sum of electronic and thermal Energies -476.790922 Eh
Sum of electronic and thermal Enthalpies -476.789978 Eh
Sum of electronic and thermal Free Energies -476.838228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9333 0.1645 2.7630 3.3762

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8570 -45.2171 -56.6130 -2.8071 2.0169 -3.9356

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