GENERAL INFO

Title: /fig_sup int_s1_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/520452
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: -815.718274307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7372 0.3334 0.0371 3.7523

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8587 -67.0248 -72.6585 1.8306 0.4347 -1.6107

JOB |

Energies

Energy Value Units
SCF Done: -815.718274307 Eh
Zero-point correction 0.122531 Eh
Thermal correction to Energy 0.132093 Eh
Thermal correction to Enthalpy 0.133037 Eh
Thermal correction to Gibbs Free Energy 0.085999 Eh
Sum of electronic and zero-point Energies -815.595743 Eh
Sum of electronic and thermal Energies -815.586181 Eh
Sum of electronic and thermal Enthalpies -815.585237 Eh
Sum of electronic and thermal Free Energies -815.632275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7372 0.3334 0.0371 3.7523

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8588 -67.0248 -72.6585 1.8306 0.4347 -1.6107

JOB |

Energies

Energy Value Units
SCF Done: -816.326841329 Eh

Energy Value Units
HF -816.3268413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3852 0.3948 0.0232 5.3997

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8175 -66.3874 -74.1985 2.6614 0.6080 -2.0113

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