GENERAL INFO

Title: 000197166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 N 1 O 2
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: -400.540402152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3550 -1.0338 0.0238 2.5720

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7293 -50.3934 -47.2958 4.6075 -0.1901 0.1807

JOB |

Energies

Energy Value Units
SCF Done: -400.540397845 Eh
Zero-point correction 0.138249 Eh
Thermal correction to Energy 0.146269 Eh
Thermal correction to Enthalpy 0.147213 Eh
Thermal correction to Gibbs Free Energy 0.105842 Eh
Sum of electronic and zero-point Energies -400.402149 Eh
Sum of electronic and thermal Energies -400.394129 Eh
Sum of electronic and thermal Enthalpies -400.393185 Eh
Sum of electronic and thermal Free Energies -400.434556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3462 1.0534 0.0258 2.5720

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5094 -50.4862 -47.2960 4.5530 0.1846 -0.1867

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