GENERAL INFO

Title: 000240030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H14N2O6
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: -796.912342679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5858 -0.4759 -1.2105 1.4265

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1255 -88.8580 -86.1261 -1.3758 5.8466 2.8600

JOB |

Energies

Energy Value Units
SCF Done: -796.912353076 Eh
Zero-point correction 0.222475 Eh
Thermal correction to Energy 0.238318 Eh
Thermal correction to Enthalpy 0.239262 Eh
Thermal correction to Gibbs Free Energy 0.178706 Eh
Sum of electronic and zero-point Energies -796.689879 Eh
Sum of electronic and thermal Energies -796.674035 Eh
Sum of electronic and thermal Enthalpies -796.673091 Eh
Sum of electronic and thermal Free Energies -796.733648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6803 -1.2244 -0.2709 1.4266

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8364 -85.7840 -89.2876 -4.9083 2.4845 2.6251

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