GENERAL INFO

Title: 000254923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8N6
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: -637.330878888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0549 2.9012 0.1283 4.2150

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9092 -82.3334 -80.3651 -4.7040 2.3442 -0.6839

JOB |

Energies

Energy Value Units
SCF Done: -637.330861258 Eh
Zero-point correction 0.163724 Eh
Thermal correction to Energy 0.175563 Eh
Thermal correction to Enthalpy 0.176507 Eh
Thermal correction to Gibbs Free Energy 0.124642 Eh
Sum of electronic and zero-point Energies -637.167137 Eh
Sum of electronic and thermal Energies -637.155298 Eh
Sum of electronic and thermal Enthalpies -637.154354 Eh
Sum of electronic and thermal Free Energies -637.206219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1744 2.7307 0.4824 4.2150

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3601 -81.8924 -80.6981 -4.6212 1.8248 -0.9938

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