GENERAL INFO

Title: 000253551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N4O6
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: -1134.47408955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2420 0.1525 0.5614 9.2603

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9885 -141.4660 -130.8166 -0.3191 -15.2036 1.9063

JOB |

Energies

Energy Value Units
SCF Done: -1134.47411801 Eh
Zero-point correction 0.263104 Eh
Thermal correction to Energy 0.284693 Eh
Thermal correction to Enthalpy 0.285637 Eh
Thermal correction to Gibbs Free Energy 0.207977 Eh
Sum of electronic and zero-point Energies -1134.211014 Eh
Sum of electronic and thermal Energies -1134.189425 Eh
Sum of electronic and thermal Enthalpies -1134.188481 Eh
Sum of electronic and thermal Free Energies -1134.266141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2412 -0.0848 -0.5858 9.2602

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5608 -141.3018 -130.9694 -5.7685 -13.7855 2.3034

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