GENERAL INFO

Title: 000257669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161670
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: -791.937034857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6544 -1.4710 -0.2486 1.6291

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3140 -110.3190 -104.2199 5.0206 -1.6580 4.4705

JOB |

Energies

Energy Value Units
SCF Done: -791.937069541 Eh
Zero-point correction 0.232730 Eh
Thermal correction to Energy 0.247673 Eh
Thermal correction to Enthalpy 0.248617 Eh
Thermal correction to Gibbs Free Energy 0.188050 Eh
Sum of electronic and zero-point Energies -791.704340 Eh
Sum of electronic and thermal Energies -791.689397 Eh
Sum of electronic and thermal Enthalpies -791.688453 Eh
Sum of electronic and thermal Free Energies -791.749020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7894 1.3726 0.3848 1.6295

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2381 -110.0646 -103.3817 -6.8248 1.1438 3.8334

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