GENERAL INFO

Title: 000081373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 N 1 O 3
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: -475.737228335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0268 -1.5117 -0.3772 1.5583

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8838 -56.0323 -53.3687 4.4391 1.1018 -3.8188

JOB |

Energies

Energy Value Units
SCF Done: -475.737228800 Eh
Zero-point correction 0.140046 Eh
Thermal correction to Energy 0.150661 Eh
Thermal correction to Enthalpy 0.151605 Eh
Thermal correction to Gibbs Free Energy 0.101861 Eh
Sum of electronic and zero-point Energies -475.597183 Eh
Sum of electronic and thermal Energies -475.586568 Eh
Sum of electronic and thermal Enthalpies -475.585624 Eh
Sum of electronic and thermal Free Energies -475.635367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0581 1.1932 -1.0003 1.5581

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6992 -52.7551 -56.8854 3.4057 -2.8394 3.5047

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