GENERAL INFO

Title: 000083057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -874.256815459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0041 -6.0365 0.0005 6.0365

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5564 -80.1035 -94.6937 -0.0162 -6.5065 -0.0193

JOB |

Energies

Energy Value Units
SCF Done: -874.256813719 Eh
Zero-point correction 0.255050 Eh
Thermal correction to Energy 0.274425 Eh
Thermal correction to Enthalpy 0.275370 Eh
Thermal correction to Gibbs Free Energy 0.200637 Eh
Sum of electronic and zero-point Energies -874.001764 Eh
Sum of electronic and thermal Energies -873.982388 Eh
Sum of electronic and thermal Enthalpies -873.981444 Eh
Sum of electronic and thermal Free Energies -874.056176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0037 6.0364 -0.0033 6.0364

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7043 -81.1085 -94.5456 -0.0144 6.5179 0.0108

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