GENERAL INFO

Title: 000000426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 N 4 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: -1100.21071289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4840 0.0582 1.0964 2.7158

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7637 -115.1879 -124.0371 -7.0281 8.0273 4.6446

JOB |

Energies

Energy Value Units
SCF Done: -1100.21073821 Eh
Zero-point correction 0.326267 Eh
Thermal correction to Energy 0.350415 Eh
Thermal correction to Enthalpy 0.351360 Eh
Thermal correction to Gibbs Free Energy 0.268023 Eh
Sum of electronic and zero-point Energies -1099.884472 Eh
Sum of electronic and thermal Energies -1099.860323 Eh
Sum of electronic and thermal Enthalpies -1099.859379 Eh
Sum of electronic and thermal Free Energies -1099.942715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5123 0.0768 -1.0280 2.7156

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2361 -115.7799 -124.0771 6.4204 6.5454 -5.2555

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