GENERAL INFO

Title: 000251174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20N4O6
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: -1214.32917366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1840 -3.8325 -3.1365 5.8876

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4755 -154.8521 -134.2183 0.3179 -5.6716 -10.5606

JOB |

Energies

Energy Value Units
SCF Done: -1214.32929171 Eh
Zero-point correction 0.347307 Eh
Thermal correction to Energy 0.370403 Eh
Thermal correction to Enthalpy 0.371347 Eh
Thermal correction to Gibbs Free Energy 0.293630 Eh
Sum of electronic and zero-point Energies -1213.981985 Eh
Sum of electronic and thermal Energies -1213.958889 Eh
Sum of electronic and thermal Enthalpies -1213.957944 Eh
Sum of electronic and thermal Free Energies -1214.035662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8175 -3.2366 3.1011 5.8878

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7369 -154.8868 -134.0654 3.9337 -4.9089 11.0126

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