GENERAL INFO

Title: 000194581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115378
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: -400.608363684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9087 -0.4501 -0.0092 1.9611

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3594 -54.4477 -45.3640 -4.4077 0.0038 0.0429

JOB |

Energies

Energy Value Units
SCF Done: -400.608364297 Eh
Zero-point correction 0.139118 Eh
Thermal correction to Energy 0.146626 Eh
Thermal correction to Enthalpy 0.147570 Eh
Thermal correction to Gibbs Free Energy 0.107082 Eh
Sum of electronic and zero-point Energies -400.469246 Eh
Sum of electronic and thermal Energies -400.461739 Eh
Sum of electronic and thermal Enthalpies -400.460794 Eh
Sum of electronic and thermal Free Energies -400.501282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9068 -0.4581 0.0037 1.9611

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4897 -54.4955 -45.3661 4.3834 0.0511 -0.1454

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