GENERAL INFO

Title: 000178513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 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: -476.885873135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0589 2.1050 -0.0134 3.7132

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1966 -60.8273 -57.7741 -5.8738 1.6374 1.2014

JOB |

Energies

Energy Value Units
SCF Done: -476.885865062 Eh
Zero-point correction 0.162837 Eh
Thermal correction to Energy 0.173818 Eh
Thermal correction to Enthalpy 0.174762 Eh
Thermal correction to Gibbs Free Energy 0.125828 Eh
Sum of electronic and zero-point Energies -476.723028 Eh
Sum of electronic and thermal Energies -476.712047 Eh
Sum of electronic and thermal Enthalpies -476.711103 Eh
Sum of electronic and thermal Free Energies -476.760038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8505 2.3786 0.0729 3.7133

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3209 -61.9335 -57.6848 -4.6317 1.2788 1.1453

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