GENERAL INFO

Title: 000255935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H11NO5
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: -627.275322268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6995 0.8922 2.6185 3.2466

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8406 -65.5335 -70.3522 -1.7344 -2.2658 -0.7959

JOB |

Energies

Energy Value Units
SCF Done: -627.275210921 Eh
Zero-point correction 0.174923 Eh
Thermal correction to Energy 0.186598 Eh
Thermal correction to Enthalpy 0.187543 Eh
Thermal correction to Gibbs Free Energy 0.137715 Eh
Sum of electronic and zero-point Energies -627.100288 Eh
Sum of electronic and thermal Energies -627.088612 Eh
Sum of electronic and thermal Enthalpies -627.087668 Eh
Sum of electronic and thermal Free Energies -627.137496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0254 3.0556 -0.3919 3.2468

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6361 -68.4906 -65.3604 -3.2369 1.8055 -0.9891

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