GENERAL INFO

Title: 000127716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66459
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: -476.932137247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4306 -3.1923 0.2818 4.6946

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9325 -53.0620 -55.3727 -3.0602 -8.0295 1.4194

JOB |

Energies

Energy Value Units
SCF Done: -476.932145941 Eh
Zero-point correction 0.166325 Eh
Thermal correction to Energy 0.175933 Eh
Thermal correction to Enthalpy 0.176877 Eh
Thermal correction to Gibbs Free Energy 0.131196 Eh
Sum of electronic and zero-point Energies -476.765821 Eh
Sum of electronic and thermal Energies -476.756213 Eh
Sum of electronic and thermal Enthalpies -476.755269 Eh
Sum of electronic and thermal Free Energies -476.800950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2162 -3.3006 -0.8946 4.6945

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5262 -54.5320 -54.9728 -0.5253 -8.5325 1.3131

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