GENERAL INFO

Title: 000299787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187793
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: -663.455609172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7694 -3.1051 0.0651 9.3031

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7300 -78.8273 -81.1589 -19.9027 -0.9660 2.0927

JOB |

Energies

Energy Value Units
SCF Done: -663.455625490 Eh
Zero-point correction 0.197194 Eh
Thermal correction to Energy 0.209362 Eh
Thermal correction to Enthalpy 0.210307 Eh
Thermal correction to Gibbs Free Energy 0.158103 Eh
Sum of electronic and zero-point Energies -663.258431 Eh
Sum of electronic and thermal Energies -663.246263 Eh
Sum of electronic and thermal Enthalpies -663.245319 Eh
Sum of electronic and thermal Free Energies -663.297523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9563 -2.5154 0.0620 9.3030

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2244 -75.2765 -81.5156 -17.8798 0.3375 -0.0680

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