GENERAL INFO

Title: 000198568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 N 2 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: -381.893754506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7569 2.4054 -2.2055 4.9764

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3440 -49.1947 -51.7649 5.4887 -7.5955 1.4130

JOB |

Energies

Energy Value Units
SCF Done: -381.893750023 Eh
Zero-point correction 0.170692 Eh
Thermal correction to Energy 0.181016 Eh
Thermal correction to Enthalpy 0.181960 Eh
Thermal correction to Gibbs Free Energy 0.133780 Eh
Sum of electronic and zero-point Energies -381.723058 Eh
Sum of electronic and thermal Energies -381.712734 Eh
Sum of electronic and thermal Enthalpies -381.711790 Eh
Sum of electronic and thermal Free Energies -381.759970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0574 2.6189 1.2022 4.9766

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5034 -49.5520 -49.3655 7.1649 2.6140 -0.4222

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