GENERAL INFO

Title: 000224692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11N3
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: -551.166066687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8513 -0.4093 -0.5656 3.9141

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0639 -74.7680 -76.9756 -7.4991 11.4458 -4.9161

JOB |

Energies

Energy Value Units
SCF Done: -551.166043068 Eh
Zero-point correction 0.192648 Eh
Thermal correction to Energy 0.204219 Eh
Thermal correction to Enthalpy 0.205163 Eh
Thermal correction to Gibbs Free Energy 0.155284 Eh
Sum of electronic and zero-point Energies -550.973395 Eh
Sum of electronic and thermal Energies -550.961824 Eh
Sum of electronic and thermal Enthalpies -550.960880 Eh
Sum of electronic and thermal Free Energies -551.010759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8298 0.1914 0.7841 3.9139

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0449 -72.2807 -81.2715 11.8460 5.5256 0.3195

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