GENERAL INFO

Title: 000128101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 N 1 O 4
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: -591.333134294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8299 2.1857 1.6803 3.3090

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8159 -63.6223 -69.0789 -4.0469 1.6359 1.7150

JOB |

Energies

Energy Value Units
SCF Done: -591.333216732 Eh
Zero-point correction 0.198578 Eh
Thermal correction to Energy 0.210587 Eh
Thermal correction to Enthalpy 0.211531 Eh
Thermal correction to Gibbs Free Energy 0.161555 Eh
Sum of electronic and zero-point Energies -591.134639 Eh
Sum of electronic and thermal Energies -591.122629 Eh
Sum of electronic and thermal Enthalpies -591.121685 Eh
Sum of electronic and thermal Free Energies -591.171661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9446 -2.2521 1.4468 3.3086

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4731 -63.6136 -68.9659 -3.8413 -1.9126 -1.4476

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