GENERAL INFO

Title: 000193563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 N 1 O 5
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: -667.671448054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4590 -2.6304 0.6904 3.0862

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8204 -72.3719 -71.9253 4.2866 10.1380 -2.8908

JOB |

Energies

Energy Value Units
SCF Done: -667.671334911 Eh
Zero-point correction 0.224222 Eh
Thermal correction to Energy 0.238681 Eh
Thermal correction to Enthalpy 0.239625 Eh
Thermal correction to Gibbs Free Energy 0.183012 Eh
Sum of electronic and zero-point Energies -667.447113 Eh
Sum of electronic and thermal Energies -667.432654 Eh
Sum of electronic and thermal Enthalpies -667.431709 Eh
Sum of electronic and thermal Free Energies -667.488323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3548 2.4028 -1.3851 3.0867

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6607 -68.7776 -76.1732 -3.7748 -9.9354 -0.0995

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