GENERAL INFO

Title: 000088169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 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: -471.459183655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3636 5.6399 0.0020 6.5667

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1335 -56.4918 -65.8466 -7.5731 -0.0071 -0.0054

JOB |

Energies

Energy Value Units
SCF Done: -471.459191225 Eh
Zero-point correction 0.112391 Eh
Thermal correction to Energy 0.121765 Eh
Thermal correction to Enthalpy 0.122709 Eh
Thermal correction to Gibbs Free Energy 0.077747 Eh
Sum of electronic and zero-point Energies -471.346800 Eh
Sum of electronic and thermal Energies -471.337427 Eh
Sum of electronic and thermal Enthalpies -471.336482 Eh
Sum of electronic and thermal Free Energies -471.381444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5819 5.5039 0.0020 6.5668

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0053 -57.9360 -65.8470 -7.9012 -0.0066 -0.0061

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