GENERAL INFO

Title: 000167782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 N 2 O 6
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: -873.046278993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5863 -1.2919 0.9844 1.7268

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1077 -83.1808 -99.3518 0.2759 -9.3033 -0.0235

JOB |

Energies

Energy Value Units
SCF Done: -873.046255678 Eh
Zero-point correction 0.230755 Eh
Thermal correction to Energy 0.248852 Eh
Thermal correction to Enthalpy 0.249796 Eh
Thermal correction to Gibbs Free Energy 0.179905 Eh
Sum of electronic and zero-point Energies -872.815500 Eh
Sum of electronic and thermal Energies -872.797403 Eh
Sum of electronic and thermal Enthalpies -872.796459 Eh
Sum of electronic and thermal Free Energies -872.866351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5159 -1.5175 0.6423 1.7267

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9819 -84.0640 -98.8257 2.3702 -8.9385 3.3205

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