GENERAL INFO

Title: 000090451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57337
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: -400.569289906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7850 3.1038 0.9935 3.7157

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5601 -46.8275 -47.3898 16.5269 -2.4738 -2.2777

JOB |

Energies

Energy Value Units
SCF Done: -400.569283433 Eh
Zero-point correction 0.136523 Eh
Thermal correction to Energy 0.146307 Eh
Thermal correction to Enthalpy 0.147251 Eh
Thermal correction to Gibbs Free Energy 0.100047 Eh
Sum of electronic and zero-point Energies -400.432761 Eh
Sum of electronic and thermal Energies -400.422977 Eh
Sum of electronic and thermal Enthalpies -400.422032 Eh
Sum of electronic and thermal Free Energies -400.469236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6491 -3.1871 0.9646 3.7158

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5785 -48.7641 -47.4158 17.4421 2.5044 1.9940

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