GENERAL INFO

Title: 000167529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103380
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: -400.603926526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4952 -0.7959 0.4728 1.7586

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9972 -38.9309 -50.0411 1.9250 0.1021 1.7617

JOB |

Energies

Energy Value Units
SCF Done: -400.603928026 Eh
Zero-point correction 0.136867 Eh
Thermal correction to Energy 0.146302 Eh
Thermal correction to Enthalpy 0.147246 Eh
Thermal correction to Gibbs Free Energy 0.101842 Eh
Sum of electronic and zero-point Energies -400.467061 Eh
Sum of electronic and thermal Energies -400.457626 Eh
Sum of electronic and thermal Enthalpies -400.456682 Eh
Sum of electronic and thermal Free Energies -400.502086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3916 -0.8704 -0.6311 1.7585

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5313 -39.1250 -50.2655 -2.6385 -0.3007 -1.7530

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