GENERAL INFO

Title: 000076406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48806
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: -475.811618014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1242 -1.7475 0.0053 3.5797

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0729 -54.0282 -53.1344 -7.6036 2.2868 3.1539

JOB |

Energies

Energy Value Units
SCF Done: -475.811636866 Eh
Zero-point correction 0.142544 Eh
Thermal correction to Energy 0.152689 Eh
Thermal correction to Enthalpy 0.153633 Eh
Thermal correction to Gibbs Free Energy 0.105358 Eh
Sum of electronic and zero-point Energies -475.669093 Eh
Sum of electronic and thermal Energies -475.658948 Eh
Sum of electronic and thermal Enthalpies -475.658004 Eh
Sum of electronic and thermal Free Energies -475.706279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0604 1.8365 0.2774 3.5799

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0936 -54.6730 -53.4915 -7.3765 -2.3062 -3.9857

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