GENERAL INFO

Title: 000255203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156715
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: -473.869875626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3967 -0.6000 0.0006 2.4706

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0938 -62.8596 -66.7561 -1.4978 -0.0015 0.0025

JOB |

Energies

Energy Value Units
SCF Done: -473.869878706 Eh
Zero-point correction 0.157675 Eh
Thermal correction to Energy 0.166458 Eh
Thermal correction to Enthalpy 0.167402 Eh
Thermal correction to Gibbs Free Energy 0.123753 Eh
Sum of electronic and zero-point Energies -473.712204 Eh
Sum of electronic and thermal Energies -473.703421 Eh
Sum of electronic and thermal Enthalpies -473.702476 Eh
Sum of electronic and thermal Free Energies -473.746126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3918 -0.6192 0.0006 2.4706

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0683 -62.7743 -66.7561 -1.6834 -0.0013 0.0024

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