GENERAL INFO

Title: 000132213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74835
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: -475.809605795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0780 1.5605 1.0926 2.8190

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8687 -58.3380 -53.3198 -8.4491 -4.3992 -2.6293

JOB |

Energies

Energy Value Units
SCF Done: -475.809597334 Eh
Zero-point correction 0.141796 Eh
Thermal correction to Energy 0.152109 Eh
Thermal correction to Enthalpy 0.153054 Eh
Thermal correction to Gibbs Free Energy 0.105485 Eh
Sum of electronic and zero-point Energies -475.667802 Eh
Sum of electronic and thermal Energies -475.657488 Eh
Sum of electronic and thermal Enthalpies -475.656544 Eh
Sum of electronic and thermal Free Energies -475.704113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9899 -1.6013 1.1930 2.8191

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0818 -58.8473 -53.8723 -7.7936 4.6529 3.2956

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