GENERAL INFO

Title: 000005647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 N 6 O 4
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: -1135.36292387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.1686 4.7323 0.3463 13.9974

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.4729 -134.1125 -120.5054 -14.9186 -13.0580 4.3703

JOB |

Energies

Energy Value Units
SCF Done: -1135.36292994 Eh
Zero-point correction 0.341054 Eh
Thermal correction to Energy 0.364923 Eh
Thermal correction to Enthalpy 0.365867 Eh
Thermal correction to Gibbs Free Energy 0.285550 Eh
Sum of electronic and zero-point Energies -1135.021876 Eh
Sum of electronic and thermal Energies -1134.998007 Eh
Sum of electronic and thermal Enthalpies -1134.997063 Eh
Sum of electronic and thermal Free Energies -1135.077380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.9207 5.0903 -1.7504 13.9971

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.6013 -131.6230 -122.3544 -18.6405 -3.5608 8.2097

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