GENERAL INFO

Title: 000294884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H20N2O6
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: -914.704033755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4596 2.2220 -2.8258 6.5368

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4091 -105.6341 -103.1001 0.7577 -1.9890 -8.8756

JOB |

Energies

Energy Value Units
SCF Done: -914.703958910 Eh
Zero-point correction 0.307485 Eh
Thermal correction to Energy 0.326894 Eh
Thermal correction to Enthalpy 0.327839 Eh
Thermal correction to Gibbs Free Energy 0.258990 Eh
Sum of electronic and zero-point Energies -914.396474 Eh
Sum of electronic and thermal Energies -914.377064 Eh
Sum of electronic and thermal Enthalpies -914.376120 Eh
Sum of electronic and thermal Free Energies -914.444969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3985 -1.0034 0.8830 6.5367

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7187 -108.4704 -101.7227 -1.4825 -0.3067 -7.4454

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