GENERAL INFO

Title: 000014500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 N 1 O 1
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: -325.431706819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2254 0.2187 -0.0252 1.2450

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.5272 -43.5680 -42.1171 0.1595 0.4451 0.0477

JOB |

Energies

Energy Value Units
SCF Done: -325.431711843 Eh
Zero-point correction 0.134659 Eh
Thermal correction to Energy 0.141597 Eh
Thermal correction to Enthalpy 0.142541 Eh
Thermal correction to Gibbs Free Energy 0.103791 Eh
Sum of electronic and zero-point Energies -325.297053 Eh
Sum of electronic and thermal Energies -325.290115 Eh
Sum of electronic and thermal Enthalpies -325.289171 Eh
Sum of electronic and thermal Free Energies -325.327921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2240 0.2274 0.0021 1.2450

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4820 -43.5840 -42.1300 -0.1466 0.3831 -0.0245

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