GENERAL INFO

Title: 000012349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12826
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: -476.972896160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2934 -4.0627 -0.0258 4.0734

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.7080 -56.5335 -54.5266 -7.5793 0.0527 -0.0190

JOB |

Energies

Energy Value Units
SCF Done: -476.972897613 Eh
Zero-point correction 0.164790 Eh
Thermal correction to Energy 0.175891 Eh
Thermal correction to Enthalpy 0.176835 Eh
Thermal correction to Gibbs Free Energy 0.126610 Eh
Sum of electronic and zero-point Energies -476.808107 Eh
Sum of electronic and thermal Energies -476.797007 Eh
Sum of electronic and thermal Enthalpies -476.796063 Eh
Sum of electronic and thermal Free Energies -476.846288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2563 -4.0653 0.0100 4.0734

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6114 -56.8875 -54.5266 7.7526 0.0740 0.0076

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