GENERAL INFO

Title: 000135921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70058
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: -400.600046595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3485 0.7343 -0.2286 0.8443

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2731 -53.1999 -46.4356 -11.0902 -0.8640 -1.4354

JOB |

Energies

Energy Value Units
SCF Done: -400.600038792 Eh
Zero-point correction 0.137293 Eh
Thermal correction to Energy 0.146778 Eh
Thermal correction to Enthalpy 0.147723 Eh
Thermal correction to Gibbs Free Energy 0.102711 Eh
Sum of electronic and zero-point Energies -400.462746 Eh
Sum of electronic and thermal Energies -400.453260 Eh
Sum of electronic and thermal Enthalpies -400.452316 Eh
Sum of electronic and thermal Free Energies -400.497328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3966 -0.7250 0.1736 0.8444

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9440 -54.3690 -46.6568 10.2483 1.5459 -2.0055

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