GENERAL INFO

Title: 000149982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80821
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: -588.050951257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9476 1.3504 0.0000 2.3700

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3828 -83.0731 -85.0221 -3.3909 0.0001 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -588.050952212 Eh
Zero-point correction 0.176960 Eh
Thermal correction to Energy 0.187291 Eh
Thermal correction to Enthalpy 0.188235 Eh
Thermal correction to Gibbs Free Energy 0.140998 Eh
Sum of electronic and zero-point Energies -587.873992 Eh
Sum of electronic and thermal Energies -587.863661 Eh
Sum of electronic and thermal Enthalpies -587.862717 Eh
Sum of electronic and thermal Free Energies -587.909954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9417 1.3588 0.0000 2.3700

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7013 -83.0803 -85.0221 -3.3703 -0.0002 -0.0003

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