GENERAL INFO

Title: 000016455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10630
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: -400.629675495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5218 0.9234 -2.0689 2.3249

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8121 -44.0713 -52.6959 -4.9270 5.5821 -0.3114

JOB |

Energies

Energy Value Units
SCF Done: -400.629686772 Eh
Zero-point correction 0.137858 Eh
Thermal correction to Energy 0.147061 Eh
Thermal correction to Enthalpy 0.148005 Eh
Thermal correction to Gibbs Free Energy 0.103119 Eh
Sum of electronic and zero-point Energies -400.491829 Eh
Sum of electronic and thermal Energies -400.482626 Eh
Sum of electronic and thermal Enthalpies -400.481681 Eh
Sum of electronic and thermal Free Energies -400.526567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5285 -0.8627 -2.0932 2.3249

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.0304 -47.9143 -49.5728 1.7979 7.4700 -2.7763

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