GENERAL INFO

Title: 31__cn_metriazole_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477735
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C5H5BN5
Calculation type: Geometry optimization Minimum
Method(s): wb97xd nosymm
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -492.216015668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.7768 5.7487 -8.6439 23.2258

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.1487 -52.9977 -107.6866 17.4246 -38.2908 4.5495

JOB |

Energies

Energy Value Units
SCF Done: -492.216015668 Eh
Zero-point correction 0.108471 Eh
Thermal correction to Energy 0.118870 Eh
Thermal correction to Enthalpy 0.119814 Eh
Thermal correction to Gibbs Free Energy 0.070960 Eh
Sum of electronic and zero-point Energies -492.107544 Eh
Sum of electronic and thermal Energies -492.097146 Eh
Sum of electronic and thermal Enthalpies -492.096202 Eh
Sum of electronic and thermal Free Energies -492.145055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.7768 5.7487 -8.6439 23.2258

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.1487 -52.9977 -107.6866 17.4246 -38.2908 4.5495

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