GENERAL INFO

Title: /fig_sup ts_s1_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/520449
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: -815.717594308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5299 0.2121 0.0133 3.5363

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9231 -65.8996 -72.9786 -1.0000 -0.1714 -0.6781

JOB |

Energies

Energy Value Units
SCF Done: -815.717594308 Eh
Zero-point correction 0.122218 Eh
Thermal correction to Energy 0.130993 Eh
Thermal correction to Enthalpy 0.131937 Eh
Thermal correction to Gibbs Free Energy 0.086213 Eh
Sum of electronic and zero-point Energies -815.595376 Eh
Sum of electronic and thermal Energies -815.586602 Eh
Sum of electronic and thermal Enthalpies -815.585657 Eh
Sum of electronic and thermal Free Energies -815.631381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5299 0.2121 0.0133 3.5363

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9231 -65.8996 -72.9786 -1.0000 -0.1714 -0.6781

JOB |

Energies

Energy Value Units
SCF Done: -816.325315350 Eh

Energy Value Units
HF -816.3253153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1754 0.2132 0.0118 5.1798

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6686 -65.1586 -74.5925 -1.6241 -0.2467 -0.8789

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