GENERAL INFO

Title: 000252128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9N3
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: -473.850887223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4059 -5.6483 0.0011 6.5957

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6361 -64.2816 -66.7789 -10.1379 0.0031 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -473.850860568 Eh
Zero-point correction 0.157626 Eh
Thermal correction to Energy 0.167021 Eh
Thermal correction to Enthalpy 0.167965 Eh
Thermal correction to Gibbs Free Energy 0.123079 Eh
Sum of electronic and zero-point Energies -473.693235 Eh
Sum of electronic and thermal Energies -473.683840 Eh
Sum of electronic and thermal Enthalpies -473.682896 Eh
Sum of electronic and thermal Free Energies -473.727781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2452 6.2018 0.0011 6.5957

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6541 -69.5430 -66.7782 -9.0689 -0.0032 -0.0001

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