GENERAL INFO

Title: /fig_sup ts_s2_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/520450
Program: Gaussian 16 ES64L-G16RevA.03
Author: Artigas Ruf, Albert
Formula: C8H6N2S
Calculation type: Geometry optimization Minimum
Method(s): B3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 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: -815.672639787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7888 -0.1199 0.1454 5.7919

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0564 -67.1358 -70.4569 -2.2161 -0.4742 2.6477

JOB |

Energies

Energy Value Units
SCF Done: -815.672639787 Eh
Zero-point correction 0.118119 Eh
Thermal correction to Energy 0.128298 Eh
Thermal correction to Enthalpy 0.129242 Eh
Thermal correction to Gibbs Free Energy 0.080274 Eh
Sum of electronic and zero-point Energies -815.554521 Eh
Sum of electronic and thermal Energies -815.544342 Eh
Sum of electronic and thermal Enthalpies -815.543398 Eh
Sum of electronic and thermal Free Energies -815.592365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7888 -0.1199 0.1454 5.7919

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0565 -67.1358 -70.4569 -2.2161 -0.4742 2.6477

JOB |

Energies

Energy Value Units
SCF Done: -816.289666749 Eh

Energy Value Units
HF -816.2896667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0500 0.1155 0.2271 9.0536

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2328 -67.0732 -71.3924 -3.8992 -0.6417 3.4315

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