GENERAL INFO

Title: 000082185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52432
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: -400.646582610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2843 0.4758 -0.4139 2.3697

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2586 -53.8430 -48.1631 13.9406 -4.6962 3.0068

JOB |

Energies

Energy Value Units
SCF Done: -400.646581631 Eh
Zero-point correction 0.136463 Eh
Thermal correction to Energy 0.146204 Eh
Thermal correction to Enthalpy 0.147148 Eh
Thermal correction to Gibbs Free Energy 0.100276 Eh
Sum of electronic and zero-point Energies -400.510119 Eh
Sum of electronic and thermal Energies -400.500378 Eh
Sum of electronic and thermal Enthalpies -400.499434 Eh
Sum of electronic and thermal Free Energies -400.546306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2997 0.5516 0.1489 2.3696

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3307 -54.6348 -46.8789 -14.7335 0.2941 0.0052

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