GENERAL INFO

Title: 000187050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: -1285.70082738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6679 -2.5334 0.1891 3.0390

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8215 -129.9929 -147.4893 -13.2248 15.2046 15.6928

JOB |

Energies

Energy Value Units
SCF Done: -1285.70071516 Eh
Zero-point correction 0.350859 Eh
Thermal correction to Energy 0.375724 Eh
Thermal correction to Enthalpy 0.376668 Eh
Thermal correction to Gibbs Free Energy 0.293416 Eh
Sum of electronic and zero-point Energies -1285.349856 Eh
Sum of electronic and thermal Energies -1285.324991 Eh
Sum of electronic and thermal Enthalpies -1285.324047 Eh
Sum of electronic and thermal Free Energies -1285.407299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5524 -0.7361 2.5058 3.0382

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9414 -142.8733 -138.5732 9.5854 13.1178 -20.4749

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