GENERAL INFO

Title: 000289106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N4O6
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: -1211.75960573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0538 0.5863 2.0033 2.9284

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9495 -151.2360 -133.6770 -13.5700 -18.0350 6.3813

JOB |

Energies

Energy Value Units
SCF Done: -1211.75961533 Eh
Zero-point correction 0.292456 Eh
Thermal correction to Energy 0.317554 Eh
Thermal correction to Enthalpy 0.318499 Eh
Thermal correction to Gibbs Free Energy 0.235400 Eh
Sum of electronic and zero-point Energies -1211.467159 Eh
Sum of electronic and thermal Energies -1211.442061 Eh
Sum of electronic and thermal Enthalpies -1211.441117 Eh
Sum of electronic and thermal Free Energies -1211.524215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0025 0.8916 -1.9429 2.9292

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8471 -148.3681 -134.8829 14.5310 -15.8510 -8.8741

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