GENERAL INFO

Title: 000259785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N6
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: -791.991886377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3473 3.4610 -0.7380 3.5558

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7759 -100.7197 -110.8390 7.1212 -1.6610 -2.2877

JOB |

Energies

Energy Value Units
SCF Done: -791.991913323 Eh
Zero-point correction 0.230696 Eh
Thermal correction to Energy 0.246311 Eh
Thermal correction to Enthalpy 0.247255 Eh
Thermal correction to Gibbs Free Energy 0.187358 Eh
Sum of electronic and zero-point Energies -791.761217 Eh
Sum of electronic and thermal Energies -791.745602 Eh
Sum of electronic and thermal Enthalpies -791.744658 Eh
Sum of electronic and thermal Free Energies -791.804555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3055 3.5420 0.0570 3.5556

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9474 -100.4317 -111.3305 7.5752 -0.3151 -0.0061

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