GENERAL INFO

Title: 000287331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184913
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: -699.222744791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7575 -0.4759 -0.9864 2.9670

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5248 -76.5636 -82.3385 -6.3130 -11.3369 -4.4104

JOB |

Energies

Energy Value Units
SCF Done: -699.222710327 Eh
Zero-point correction 0.170155 Eh
Thermal correction to Energy 0.183527 Eh
Thermal correction to Enthalpy 0.184471 Eh
Thermal correction to Gibbs Free Energy 0.126830 Eh
Sum of electronic and zero-point Energies -699.052555 Eh
Sum of electronic and thermal Energies -699.039184 Eh
Sum of electronic and thermal Enthalpies -699.038240 Eh
Sum of electronic and thermal Free Energies -699.095881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8495 -0.8263 -0.0070 2.9669

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1015 -82.4656 -74.1980 -10.2210 0.1742 0.1879

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