GENERAL INFO

Title: 000280063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9N3O3
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: -699.397091955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0669 2.1425 0.1886 4.6006

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6428 -93.6173 -83.2648 1.5559 0.1322 1.3167

JOB |

Energies

Energy Value Units
SCF Done: -699.397099084 Eh
Zero-point correction 0.172383 Eh
Thermal correction to Energy 0.184985 Eh
Thermal correction to Enthalpy 0.185929 Eh
Thermal correction to Gibbs Free Energy 0.132706 Eh
Sum of electronic and zero-point Energies -699.224716 Eh
Sum of electronic and thermal Energies -699.212115 Eh
Sum of electronic and thermal Enthalpies -699.211170 Eh
Sum of electronic and thermal Free Energies -699.264394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9304 -2.2999 0.6545 4.6006

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2596 -91.7525 -83.9911 0.7586 -2.3990 3.0975

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