GENERAL INFO

Title: 000252221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154447
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: -699.327901726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1937 -3.1359 -1.6914 4.7848

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7485 -75.1118 -80.0743 -4.7955 -4.6869 1.9065

JOB |

Energies

Energy Value Units
SCF Done: -699.327897685 Eh
Zero-point correction 0.170770 Eh
Thermal correction to Energy 0.183901 Eh
Thermal correction to Enthalpy 0.184845 Eh
Thermal correction to Gibbs Free Energy 0.130744 Eh
Sum of electronic and zero-point Energies -699.157128 Eh
Sum of electronic and thermal Energies -699.143996 Eh
Sum of electronic and thermal Enthalpies -699.143052 Eh
Sum of electronic and thermal Free Energies -699.197153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1097 -3.3157 1.4922 4.7844

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9015 -75.1738 -80.1252 4.9349 -0.2878 -1.5155

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