GENERAL INFO

Title: 000229344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141662
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: -473.847088560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2237 -0.9639 -2.8942 3.7749

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8430 -57.3784 -77.0331 -3.6393 -15.2488 0.1507

JOB |

Energies

Energy Value Units
SCF Done: -473.847089722 Eh
Zero-point correction 0.157147 Eh
Thermal correction to Energy 0.167925 Eh
Thermal correction to Enthalpy 0.168869 Eh
Thermal correction to Gibbs Free Energy 0.120462 Eh
Sum of electronic and zero-point Energies -473.689942 Eh
Sum of electronic and thermal Energies -473.679165 Eh
Sum of electronic and thermal Enthalpies -473.678221 Eh
Sum of electronic and thermal Free Energies -473.726628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5544 2.1947 -1.7059 3.7752

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4022 -59.9797 -69.7647 -13.6024 10.9675 7.7542

Report data Creative Commons License
This HTML file Creative Commons License