GENERAL INFO

Title: 40__no2_metriazole_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478024
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C3H6BN5O4
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: -717.165528086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3900 4.2768 -1.9523 9.6174

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2729 -100.7237 -89.1823 -23.2134 10.5433 5.7607

JOB |

Energies

Energy Value Units
SCF Done: -717.165528086 Eh
Zero-point correction 0.123753 Eh
Thermal correction to Energy 0.135915 Eh
Thermal correction to Enthalpy 0.136859 Eh
Thermal correction to Gibbs Free Energy 0.081917 Eh
Sum of electronic and zero-point Energies -717.041775 Eh
Sum of electronic and thermal Energies -717.029613 Eh
Sum of electronic and thermal Enthalpies -717.028669 Eh
Sum of electronic and thermal Free Energies -717.083611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3900 4.2768 -1.9523 9.6174

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2730 -100.7237 -89.1823 -23.2134 10.5433 5.7607

Report data Creative Commons License
This HTML file Creative Commons License