GENERAL INFO

Title: 000089563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 N 1 O 3
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: -476.858100337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9661 2.3655 0.3157 3.8069

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3202 -54.3648 -56.0960 -2.9161 1.1890 -1.8905

JOB |

Energies

Energy Value Units
SCF Done: -476.858093212 Eh
Zero-point correction 0.162418 Eh
Thermal correction to Energy 0.173214 Eh
Thermal correction to Enthalpy 0.174158 Eh
Thermal correction to Gibbs Free Energy 0.125361 Eh
Sum of electronic and zero-point Energies -476.695676 Eh
Sum of electronic and thermal Energies -476.684880 Eh
Sum of electronic and thermal Enthalpies -476.683935 Eh
Sum of electronic and thermal Free Energies -476.732732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0161 2.2727 0.4806 3.8070

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0353 -53.9638 -56.1792 -2.8933 0.9269 -1.8916

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