GENERAL INFO

Title: 000245285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N4O4
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: -868.941760007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0401 0.5267 -2.4454 5.6267

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8314 -110.7804 -99.7367 14.7001 14.9912 -7.0515

JOB |

Energies

Energy Value Units
SCF Done: -868.941771486 Eh
Zero-point correction 0.217870 Eh
Thermal correction to Energy 0.234903 Eh
Thermal correction to Enthalpy 0.235847 Eh
Thermal correction to Gibbs Free Energy 0.172039 Eh
Sum of electronic and zero-point Energies -868.723902 Eh
Sum of electronic and thermal Energies -868.706869 Eh
Sum of electronic and thermal Enthalpies -868.705925 Eh
Sum of electronic and thermal Free Energies -868.769733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1595 0.8894 2.0610 5.6266

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5227 -111.6241 -97.2401 -18.3403 -10.0723 -1.1686

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