GENERAL INFO

Title: 000126875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 N 3 O 9
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: -1309.45925417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1517 2.0292 -1.4777 3.3063

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5766 -152.1745 -139.0020 -3.2167 -5.5342 0.1857

JOB |

Energies

Energy Value Units
SCF Done: -1309.45923042 Eh
Zero-point correction 0.349594 Eh
Thermal correction to Energy 0.375258 Eh
Thermal correction to Enthalpy 0.376202 Eh
Thermal correction to Gibbs Free Energy 0.292722 Eh
Sum of electronic and zero-point Energies -1309.109637 Eh
Sum of electronic and thermal Energies -1309.083972 Eh
Sum of electronic and thermal Enthalpies -1309.083028 Eh
Sum of electronic and thermal Free Energies -1309.166508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0520 -1.9268 1.7341 3.3061

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8450 -151.8642 -139.4893 3.0024 5.1849 1.5323

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