GENERAL INFO

Title: 000006406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 N 1 O 1
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: -286.200454941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0033 1.4213 -0.8452 3.4285

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8021 -33.6036 -34.9277 -1.0019 2.3763 3.1834

JOB |

Energies

Energy Value Units
SCF Done: -286.200458647 Eh
Zero-point correction 0.103337 Eh
Thermal correction to Energy 0.110571 Eh
Thermal correction to Enthalpy 0.111515 Eh
Thermal correction to Gibbs Free Energy 0.073038 Eh
Sum of electronic and zero-point Energies -286.097121 Eh
Sum of electronic and thermal Energies -286.089888 Eh
Sum of electronic and thermal Enthalpies -286.088944 Eh
Sum of electronic and thermal Free Energies -286.127421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9884 -1.4454 -0.8572 3.4285

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6468 -33.4360 -35.2029 -0.4157 -2.4009 -3.1413

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