GENERAL INFO

Title: 000269325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163675
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: -511.960431612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0517 -0.9368 0.0032 0.9382

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4587 -63.2498 -74.1523 4.5956 0.0117 0.0037

JOB |

Energies

Energy Value Units
SCF Done: -511.960432005 Eh
Zero-point correction 0.165218 Eh
Thermal correction to Energy 0.174974 Eh
Thermal correction to Enthalpy 0.175919 Eh
Thermal correction to Gibbs Free Energy 0.130506 Eh
Sum of electronic and zero-point Energies -511.795214 Eh
Sum of electronic and thermal Energies -511.785458 Eh
Sum of electronic and thermal Enthalpies -511.784513 Eh
Sum of electronic and thermal Free Energies -511.829926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0649 0.9359 0.0032 0.9382

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3234 -63.4369 -74.1523 4.5347 -0.0116 -0.0036

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