GENERAL INFO

Title: 000062612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -514.963634819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2039 -1.3245 -1.9456 2.3625

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2939 -57.4766 -62.2787 5.5604 -5.5067 -2.6318

JOB |

Energies

Energy Value Units
SCF Done: -514.963609397 Eh
Zero-point correction 0.172805 Eh
Thermal correction to Energy 0.182287 Eh
Thermal correction to Enthalpy 0.183231 Eh
Thermal correction to Gibbs Free Energy 0.137395 Eh
Sum of electronic and zero-point Energies -514.790804 Eh
Sum of electronic and thermal Energies -514.781322 Eh
Sum of electronic and thermal Enthalpies -514.780378 Eh
Sum of electronic and thermal Free Energies -514.826215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6347 1.5469 -1.6690 2.3625

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2443 -61.4975 -61.0976 5.5769 7.0449 1.2894

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