GENERAL INFO

Title: 000073494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 N 1 O 7
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: -892.917981551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5884 1.0277 -0.9959 2.1380

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6538 -108.1404 -90.1684 -4.5049 6.2263 -5.2532

JOB |

Energies

Energy Value Units
SCF Done: -892.918002240 Eh
Zero-point correction 0.218006 Eh
Thermal correction to Energy 0.236024 Eh
Thermal correction to Enthalpy 0.236968 Eh
Thermal correction to Gibbs Free Energy 0.170695 Eh
Sum of electronic and zero-point Energies -892.699996 Eh
Sum of electronic and thermal Energies -892.681979 Eh
Sum of electronic and thermal Enthalpies -892.681034 Eh
Sum of electronic and thermal Free Energies -892.747307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6311 -1.1923 0.6999 2.1382

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9341 -106.0754 -92.9916 6.2593 -4.7218 -7.3165

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