GENERAL INFO

Title: 000075714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47849
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: -400.551521596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0431 0.6494 -1.4454 4.3426

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0419 -45.4212 -48.8921 0.6042 0.0004 1.0452

JOB |

Energies

Energy Value Units
SCF Done: -400.551474998 Eh
Zero-point correction 0.140099 Eh
Thermal correction to Energy 0.147740 Eh
Thermal correction to Enthalpy 0.148684 Eh
Thermal correction to Gibbs Free Energy 0.105408 Eh
Sum of electronic and zero-point Energies -400.411376 Eh
Sum of electronic and thermal Energies -400.403735 Eh
Sum of electronic and thermal Enthalpies -400.402791 Eh
Sum of electronic and thermal Free Energies -400.446067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9720 0.0057 -1.7554 4.3426

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9935 -45.1512 -49.3297 0.3447 0.6748 0.3865

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