GENERAL INFO

Title: 000193538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: -590.186426505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0785 -1.0779 0.4240 2.3794

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5700 -61.3556 -65.2767 -3.0335 -1.3439 -0.7988

JOB |

Energies

Energy Value Units
SCF Done: -590.186440414 Eh
Zero-point correction 0.173199 Eh
Thermal correction to Energy 0.185944 Eh
Thermal correction to Enthalpy 0.186888 Eh
Thermal correction to Gibbs Free Energy 0.132983 Eh
Sum of electronic and zero-point Energies -590.013241 Eh
Sum of electronic and thermal Energies -590.000496 Eh
Sum of electronic and thermal Enthalpies -589.999552 Eh
Sum of electronic and thermal Free Energies -590.053458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1563 -0.8298 -0.5671 2.3791

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9156 -63.8163 -62.0359 0.3914 -2.5330 2.0938

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