GENERAL INFO

Title: 000267291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11N3O2
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: -701.455040817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8569 1.9593 0.9274 7.1914

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5276 -88.9462 -88.4899 8.0230 1.0753 -0.2039

JOB |

Energies

Energy Value Units
SCF Done: -701.455041914 Eh
Zero-point correction 0.197687 Eh
Thermal correction to Energy 0.212232 Eh
Thermal correction to Enthalpy 0.213176 Eh
Thermal correction to Gibbs Free Energy 0.154391 Eh
Sum of electronic and zero-point Energies -701.257355 Eh
Sum of electronic and thermal Energies -701.242810 Eh
Sum of electronic and thermal Enthalpies -701.241866 Eh
Sum of electronic and thermal Free Energies -701.300651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7642 -2.4404 0.0634 7.1912

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5850 -88.7598 -88.2875 -8.0704 -0.1195 0.0687

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