GENERAL INFO

Title: /fig_sup int_3_n2_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/520448
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: -815.760235627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5742 -0.1828 -0.4176 0.7331

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7112 -71.1027 -67.1166 0.8811 -0.0530 4.3941

JOB |

Energies

Energy Value Units
SCF Done: -815.760235627 Eh
Zero-point correction 0.118680 Eh
Thermal correction to Energy 0.130443 Eh
Thermal correction to Enthalpy 0.131387 Eh
Thermal correction to Gibbs Free Energy 0.076255 Eh
Sum of electronic and zero-point Energies -815.641556 Eh
Sum of electronic and thermal Energies -815.629793 Eh
Sum of electronic and thermal Enthalpies -815.628849 Eh
Sum of electronic and thermal Free Energies -815.683981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5742 -0.1829 -0.4176 0.7331

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7112 -71.1027 -67.1166 0.8810 -0.0530 4.3941

JOB |

Energies

Energy Value Units
SCF Done: -816.370906033 Eh

Energy Value Units
HF -816.370906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1614 -0.2760 -0.7073 1.3876

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6394 -72.2711 -66.6499 0.7603 -0.0793 5.8923

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