GENERAL INFO

Title: 000164691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100461
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: -476.925505596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7879 1.5567 1.0789 2.6046

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4776 -56.1703 -54.1166 -4.5607 -5.5135 -0.4258

JOB |

Energies

Energy Value Units
SCF Done: -476.925511970 Eh
Zero-point correction 0.163492 Eh
Thermal correction to Energy 0.174935 Eh
Thermal correction to Enthalpy 0.175879 Eh
Thermal correction to Gibbs Free Energy 0.125168 Eh
Sum of electronic and zero-point Energies -476.762020 Eh
Sum of electronic and thermal Energies -476.750577 Eh
Sum of electronic and thermal Enthalpies -476.749633 Eh
Sum of electronic and thermal Free Energies -476.800344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7278 -1.6124 1.0949 2.6046

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2550 -56.8047 -54.1911 -4.5443 5.5748 0.7838

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