GENERAL INFO

Title: 000262019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9N3
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: -511.855547767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5207 -0.9533 -1.4764 8.7001

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0524 -69.5659 -75.3885 7.8139 -3.9819 -11.8074

JOB |

Energies

Energy Value Units
SCF Done: -511.855573469 Eh
Zero-point correction 0.160454 Eh
Thermal correction to Energy 0.172569 Eh
Thermal correction to Enthalpy 0.173513 Eh
Thermal correction to Gibbs Free Energy 0.121445 Eh
Sum of electronic and zero-point Energies -511.695119 Eh
Sum of electronic and thermal Energies -511.683004 Eh
Sum of electronic and thermal Enthalpies -511.682060 Eh
Sum of electronic and thermal Free Energies -511.734128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5285 -0.0199 -1.7190 8.7000

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0663 -70.4504 -76.4541 8.9697 -5.1470 -10.8847

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