GENERAL INFO

Title: 14__h_menitroimidazole_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477994
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C4H8BN3O2
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: -496.588213091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0813 -0.9429 0.7822 6.2035

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2029 -74.2044 -63.9748 -9.1912 3.1464 6.7090

JOB |

Energies

Energy Value Units
SCF Done: -496.588213091 Eh
Zero-point correction 0.129385 Eh
Thermal correction to Energy 0.138497 Eh
Thermal correction to Enthalpy 0.139441 Eh
Thermal correction to Gibbs Free Energy 0.094976 Eh
Sum of electronic and zero-point Energies -496.458828 Eh
Sum of electronic and thermal Energies -496.449716 Eh
Sum of electronic and thermal Enthalpies -496.448772 Eh
Sum of electronic and thermal Free Energies -496.493237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0813 -0.9429 0.7822 6.2035

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2029 -74.2044 -63.9748 -9.1912 3.1464 6.7090

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