GENERAL INFO

Title: 000129385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 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: -363.444250319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8179 -1.4600 0.1218 5.0358

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8765 -44.6842 -50.8549 4.0257 -5.3012 1.0563

JOB |

Energies

Energy Value Units
SCF Done: -363.444261443 Eh
Zero-point correction 0.135646 Eh
Thermal correction to Energy 0.145766 Eh
Thermal correction to Enthalpy 0.146710 Eh
Thermal correction to Gibbs Free Energy 0.100026 Eh
Sum of electronic and zero-point Energies -363.308615 Eh
Sum of electronic and thermal Energies -363.298495 Eh
Sum of electronic and thermal Enthalpies -363.297551 Eh
Sum of electronic and thermal Free Energies -363.344236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7809 1.2469 0.9728 5.0357

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4990 -47.6007 -47.7828 -6.4988 1.2886 2.8782

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