GENERAL INFO

Title: 000193135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -834.889165177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5335 0.4269 3.2879 3.6530

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8640 -102.9498 -100.4358 -9.4927 -4.9242 1.0593

JOB |

Energies

Energy Value Units
SCF Done: -834.889180862 Eh
Zero-point correction 0.226112 Eh
Thermal correction to Energy 0.242112 Eh
Thermal correction to Enthalpy 0.243056 Eh
Thermal correction to Gibbs Free Energy 0.182330 Eh
Sum of electronic and zero-point Energies -834.663069 Eh
Sum of electronic and thermal Energies -834.647069 Eh
Sum of electronic and thermal Enthalpies -834.646125 Eh
Sum of electronic and thermal Free Energies -834.706851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5614 0.4416 -3.5827 3.6532

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7066 -99.3201 -94.4507 9.7083 11.4156 4.9466

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