GENERAL INFO

Title: 000135654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 N 2 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: -532.162177325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5017 -4.2791 0.0152 4.5350

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8313 -69.9787 -53.5588 -0.5387 9.0202 0.8941

JOB |

Energies

Energy Value Units
SCF Done: -532.162192118 Eh
Zero-point correction 0.178567 Eh
Thermal correction to Energy 0.190972 Eh
Thermal correction to Enthalpy 0.191916 Eh
Thermal correction to Gibbs Free Energy 0.139090 Eh
Sum of electronic and zero-point Energies -531.983625 Eh
Sum of electronic and thermal Energies -531.971220 Eh
Sum of electronic and thermal Enthalpies -531.970276 Eh
Sum of electronic and thermal Free Energies -532.023102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0679 -3.9833 -0.6495 4.5348

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8405 -69.9318 -53.8857 -0.5547 9.1078 -2.3018

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