GENERAL INFO

Title: 000212832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125160
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: -663.488082225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6251 3.4774 -0.0574 3.8388

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9370 -83.0335 -76.5401 -8.2172 1.6683 0.0949

JOB |

Energies

Energy Value Units
SCF Done: -663.488028334 Eh
Zero-point correction 0.195438 Eh
Thermal correction to Energy 0.208660 Eh
Thermal correction to Enthalpy 0.209604 Eh
Thermal correction to Gibbs Free Energy 0.155418 Eh
Sum of electronic and zero-point Energies -663.292590 Eh
Sum of electronic and thermal Energies -663.279369 Eh
Sum of electronic and thermal Enthalpies -663.278424 Eh
Sum of electronic and thermal Free Energies -663.332610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0919 2.8614 1.4745 3.8390

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8131 -81.3339 -79.0713 -6.6380 -2.2075 -3.9833

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