GENERAL INFO

Title: /fig_1_a ts_1_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/520447
Program: Gaussian 16 ES64L-G16RevA.03
Author: Artigas Ruf, Albert
Formula: C8H5N2S
Calculation type: Geometry optimization TS
Method(s): B3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -815.147930912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6903 0.4023 -0.0002 5.7045

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2055 -80.3367 -75.3940 -0.4519 0.0012 0.0030

JOB |

Energies

Energy Value Units
SCF Done: -815.147930912 Eh
Zero-point correction 0.108317 Eh
Thermal correction to Energy 0.117012 Eh
Thermal correction to Enthalpy 0.117956 Eh
Thermal correction to Gibbs Free Energy 0.073493 Eh
Sum of electronic and zero-point Energies -815.039614 Eh
Sum of electronic and thermal Energies -815.030919 Eh
Sum of electronic and thermal Enthalpies -815.029974 Eh
Sum of electronic and thermal Free Energies -815.074438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6903 0.4023 -0.0002 5.7045

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2055 -80.3367 -75.3940 -0.4520 0.0012 0.0030

JOB |

Energies

Energy Value Units
SCF Done: -815.821624323 Eh

Energy Value Units
HF -815.8216243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8898 0.8067 -0.0003 8.9263

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6880 -80.4885 -77.7917 -1.3730 0.0016 0.0042

Report data Creative Commons License
This HTML file Creative Commons License