GENERAL INFO

Title: 000122106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 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: -475.724042845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4917 3.4685 -1.1794 5.7963

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4854 -54.8393 -53.2793 -4.6526 -3.4611 -2.5101

JOB |

Energies

Energy Value Units
SCF Done: -475.724033395 Eh
Zero-point correction 0.142627 Eh
Thermal correction to Energy 0.151863 Eh
Thermal correction to Enthalpy 0.152807 Eh
Thermal correction to Gibbs Free Energy 0.108295 Eh
Sum of electronic and zero-point Energies -475.581406 Eh
Sum of electronic and thermal Energies -475.572171 Eh
Sum of electronic and thermal Enthalpies -475.571227 Eh
Sum of electronic and thermal Free Energies -475.615738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8678 -2.6580 1.6837 5.7962

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3385 -56.1552 -52.1064 6.3038 1.9788 -1.5853

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