GENERAL INFO

Title: 000186042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110724
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: -400.614186587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7016 1.5279 1.4005 2.1881

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.4169 -49.7081 -50.0526 0.2792 2.2551 -3.6301

JOB |

Energies

Energy Value Units
SCF Done: -400.614191101 Eh
Zero-point correction 0.137486 Eh
Thermal correction to Energy 0.147020 Eh
Thermal correction to Enthalpy 0.147964 Eh
Thermal correction to Gibbs Free Energy 0.101827 Eh
Sum of electronic and zero-point Energies -400.476706 Eh
Sum of electronic and thermal Energies -400.467171 Eh
Sum of electronic and thermal Enthalpies -400.466227 Eh
Sum of electronic and thermal Free Energies -400.512365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6730 -2.0427 -0.4033 2.1882

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.3176 -53.3191 -46.2304 1.5684 -1.4770 -0.8149

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