GENERAL INFO

Title: 000104802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 N 6 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: -1248.91092232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9665 -3.3879 2.4994 8.1398

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3187 -156.9281 -153.2454 -25.2829 -11.2440 -8.7657

JOB |

Energies

Energy Value Units
SCF Done: -1248.91093096 Eh
Zero-point correction 0.367381 Eh
Thermal correction to Energy 0.393489 Eh
Thermal correction to Enthalpy 0.394433 Eh
Thermal correction to Gibbs Free Energy 0.309599 Eh
Sum of electronic and zero-point Energies -1248.543550 Eh
Sum of electronic and thermal Energies -1248.517442 Eh
Sum of electronic and thermal Enthalpies -1248.516498 Eh
Sum of electronic and thermal Free Energies -1248.601332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6115 6.4435 -1.8645 8.1401

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9443 -119.4382 -151.9817 42.3550 18.4437 1.4610

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