GENERAL INFO

Title: 000185070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 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: -588.005370471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1918 1.5302 -0.0049 1.5422

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9347 -75.2499 -87.8034 1.2078 -0.0037 -0.0494

JOB |

Energies

Energy Value Units
SCF Done: -588.005371009 Eh
Zero-point correction 0.174824 Eh
Thermal correction to Energy 0.185157 Eh
Thermal correction to Enthalpy 0.186101 Eh
Thermal correction to Gibbs Free Energy 0.137464 Eh
Sum of electronic and zero-point Energies -587.830547 Eh
Sum of electronic and thermal Energies -587.820214 Eh
Sum of electronic and thermal Enthalpies -587.819270 Eh
Sum of electronic and thermal Free Energies -587.867907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1936 1.5299 -0.0145 1.5422

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9296 -75.4108 -87.8024 1.2153 -0.0096 -0.1260

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