GENERAL INFO

Title: /fig_sup 1a_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/520451
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: -815.742312730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3751 -2.9516 0.0003 3.2562

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0233 -67.0514 -73.0945 -6.3229 0.0005 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -815.742312730 Eh
Zero-point correction 0.124010 Eh
Thermal correction to Energy 0.132403 Eh
Thermal correction to Enthalpy 0.133347 Eh
Thermal correction to Gibbs Free Energy 0.089128 Eh
Sum of electronic and zero-point Energies -815.618303 Eh
Sum of electronic and thermal Energies -815.609910 Eh
Sum of electronic and thermal Enthalpies -815.608965 Eh
Sum of electronic and thermal Free Energies -815.653185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3751 -2.9516 0.0003 3.2562

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0234 -67.0514 -73.0945 -6.3229 0.0005 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -816.354765624 Eh

Energy Value Units
HF -816.3547656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9360 -4.1615 0.0004 4.5898

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7585 -65.9570 -74.3498 -7.7287 0.0006 0.0006

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