GENERAL INFO

Title: 000047893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30847
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: -286.133966729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2787 -0.0548 0.0115 1.2800

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.9085 -37.0335 -35.8301 0.0414 1.2989 0.1913

JOB |

Energies

Energy Value Units
SCF Done: -286.133974228 Eh
Zero-point correction 0.104345 Eh
Thermal correction to Energy 0.110834 Eh
Thermal correction to Enthalpy 0.111778 Eh
Thermal correction to Gibbs Free Energy 0.074341 Eh
Sum of electronic and zero-point Energies -286.029629 Eh
Sum of electronic and thermal Energies -286.023140 Eh
Sum of electronic and thermal Enthalpies -286.022196 Eh
Sum of electronic and thermal Free Energies -286.059633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2799 -0.0021 0.0151 1.2800

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.7470 -37.0677 -35.8333 -0.0327 1.2107 -0.0128

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