GENERAL INFO

Title: 000267514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N4
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: -529.179053279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3378 -3.6777 0.3446 3.9286

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3262 -66.6620 -74.1988 6.4852 -2.1936 -0.6368

JOB |

Energies

Energy Value Units
SCF Done: -529.179043169 Eh
Zero-point correction 0.176289 Eh
Thermal correction to Energy 0.186868 Eh
Thermal correction to Enthalpy 0.187813 Eh
Thermal correction to Gibbs Free Energy 0.139316 Eh
Sum of electronic and zero-point Energies -529.002754 Eh
Sum of electronic and thermal Energies -528.992175 Eh
Sum of electronic and thermal Enthalpies -528.991231 Eh
Sum of electronic and thermal Free Energies -529.039727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2056 3.7346 0.1847 3.9287

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0735 -67.2288 -74.1814 6.4265 2.2426 0.3114

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