GENERAL INFO

Title: 000017436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11702
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: -475.800276123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1790 5.1683 -0.0333 5.6090

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4915 -57.9494 -52.2153 -10.3563 0.0914 -0.0305

JOB |

Energies

Energy Value Units
SCF Done: -475.800271287 Eh
Zero-point correction 0.141212 Eh
Thermal correction to Energy 0.151996 Eh
Thermal correction to Enthalpy 0.152940 Eh
Thermal correction to Gibbs Free Energy 0.102420 Eh
Sum of electronic and zero-point Energies -475.659060 Eh
Sum of electronic and thermal Energies -475.648276 Eh
Sum of electronic and thermal Enthalpies -475.647332 Eh
Sum of electronic and thermal Free Energies -475.697851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1019 -5.2002 0.0258 5.6090

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4376 -58.5605 -52.2153 10.5393 -0.0816 -0.0425

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