GENERAL INFO

Title: 000023654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 3
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: -475.008892667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0549 -0.4022 0.0545 3.0817

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2700 -60.6477 -68.6504 -1.0777 0.0733 -2.4457

JOB |

Energies

Energy Value Units
SCF Done: -475.008875417 Eh
Zero-point correction 0.178625 Eh
Thermal correction to Energy 0.189606 Eh
Thermal correction to Enthalpy 0.190550 Eh
Thermal correction to Gibbs Free Energy 0.140703 Eh
Sum of electronic and zero-point Energies -474.830250 Eh
Sum of electronic and thermal Energies -474.819269 Eh
Sum of electronic and thermal Enthalpies -474.818325 Eh
Sum of electronic and thermal Free Energies -474.868173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0696 -0.2735 -0.0016 3.0817

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3338 -60.0130 -69.3385 0.4407 -0.0042 -0.0149

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