GENERAL INFO

Title: 000194463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -325.397317678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0851 0.3360 0.0002 0.3467

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.0394 -41.2593 -44.8054 -2.2151 -0.0007 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -325.397320575 Eh
Zero-point correction 0.130817 Eh
Thermal correction to Energy 0.139397 Eh
Thermal correction to Enthalpy 0.140341 Eh
Thermal correction to Gibbs Free Energy 0.097867 Eh
Sum of electronic and zero-point Energies -325.266504 Eh
Sum of electronic and thermal Energies -325.257924 Eh
Sum of electronic and thermal Enthalpies -325.256979 Eh
Sum of electronic and thermal Free Energies -325.299453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0891 0.3350 0.0002 0.3466

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.9995 -41.3264 -44.8055 -2.1033 -0.0007 -0.0001

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