GENERAL INFO

Title: 000000825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1324
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: -475.767737684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4113 3.1091 -0.4770 3.1723

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0640 -52.2191 -55.5298 -1.6617 -2.3789 2.6420

JOB |

Energies

Energy Value Units
SCF Done: -475.767736599 Eh
Zero-point correction 0.144054 Eh
Thermal correction to Energy 0.152942 Eh
Thermal correction to Enthalpy 0.153886 Eh
Thermal correction to Gibbs Free Energy 0.109866 Eh
Sum of electronic and zero-point Energies -475.623682 Eh
Sum of electronic and thermal Energies -475.614795 Eh
Sum of electronic and thermal Enthalpies -475.613851 Eh
Sum of electronic and thermal Free Energies -475.657871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3162 -2.6513 1.7136 3.1726

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1776 -51.4666 -57.3897 2.3125 -0.0103 0.0241

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