GENERAL INFO

Title: 000247811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N4O3
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: -907.955508992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5375 2.6882 -2.4645 3.6863

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9746 -118.5388 -112.9742 -0.4394 12.8654 10.9928

JOB |

Energies

Energy Value Units
SCF Done: -907.955437471 Eh
Zero-point correction 0.233452 Eh
Thermal correction to Energy 0.249885 Eh
Thermal correction to Enthalpy 0.250829 Eh
Thermal correction to Gibbs Free Energy 0.183452 Eh
Sum of electronic and zero-point Energies -907.721986 Eh
Sum of electronic and thermal Energies -907.705552 Eh
Sum of electronic and thermal Enthalpies -907.704608 Eh
Sum of electronic and thermal Free Energies -907.771985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4137 -3.6463 0.3457 3.6860

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5242 -123.5849 -108.8230 10.6190 -6.8296 2.9383

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