GENERAL INFO

Title: 000147984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80505
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: -400.593477141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2233 -2.5611 2.6546 7.2344

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6132 -49.1561 -45.4087 0.7953 5.7360 2.2780

JOB |

Energies

Energy Value Units
SCF Done: -400.593466964 Eh
Zero-point correction 0.137596 Eh
Thermal correction to Energy 0.146861 Eh
Thermal correction to Enthalpy 0.147805 Eh
Thermal correction to Gibbs Free Energy 0.102546 Eh
Sum of electronic and zero-point Energies -400.455871 Eh
Sum of electronic and thermal Energies -400.446606 Eh
Sum of electronic and thermal Enthalpies -400.445662 Eh
Sum of electronic and thermal Free Energies -400.490921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5344 -3.0657 -0.4894 7.2344

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5678 -50.1057 -44.4586 5.4010 3.3324 1.8801

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