GENERAL INFO

Title: 31__cn_metriazole_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477959
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C5H6BN5
Calculation type: Geometry optimization TS
Method(s): wb97xd
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -492.618418757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0530 4.0230 -1.8233 9.1848

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9751 -90.8114 -83.5947 -25.9983 12.4359 2.6305

JOB |

Energies

Energy Value Units
SCF Done: -492.618418757 Eh
Zero-point correction 0.115407 Eh
Thermal correction to Energy 0.125769 Eh
Thermal correction to Enthalpy 0.126714 Eh
Thermal correction to Gibbs Free Energy 0.078275 Eh
Sum of electronic and zero-point Energies -492.503012 Eh
Sum of electronic and thermal Energies -492.492649 Eh
Sum of electronic and thermal Enthalpies -492.491705 Eh
Sum of electronic and thermal Free Energies -492.540144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0530 4.0230 -1.8233 9.1848

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9751 -90.8114 -83.5946 -25.9983 12.4359 2.6305

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