GENERAL INFO

Title: 000219825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11N3O2
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: -663.392018272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5033 -6.4009 0.4112 6.5879

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4331 -73.6525 -86.7574 -15.7108 -1.7932 -0.1579

JOB |

Energies

Energy Value Units
SCF Done: -663.392002600 Eh
Zero-point correction 0.193366 Eh
Thermal correction to Energy 0.207213 Eh
Thermal correction to Enthalpy 0.208157 Eh
Thermal correction to Gibbs Free Energy 0.151790 Eh
Sum of electronic and zero-point Energies -663.198637 Eh
Sum of electronic and thermal Energies -663.184790 Eh
Sum of electronic and thermal Enthalpies -663.183845 Eh
Sum of electronic and thermal Free Energies -663.240212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0911 6.2468 -0.0784 6.5879

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5033 -71.9518 -86.9518 -16.0556 0.4024 -0.0281

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