GENERAL INFO

Title: /fig_1_a int_2_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/520446
Program: Gaussian 16 ES64L-G16RevA.03
Author: Artigas Ruf, Albert
Formula: C8H5N2S
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: -1 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: -815.204052356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3237 2.9312 0.0002 6.0773

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5314 -78.0190 -75.5592 8.5643 0.0002 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -815.204052356 Eh
Zero-point correction 0.107073 Eh
Thermal correction to Energy 0.118315 Eh
Thermal correction to Enthalpy 0.119259 Eh
Thermal correction to Gibbs Free Energy 0.066833 Eh
Sum of electronic and zero-point Energies -815.096979 Eh
Sum of electronic and thermal Energies -815.085737 Eh
Sum of electronic and thermal Enthalpies -815.084793 Eh
Sum of electronic and thermal Free Energies -815.137220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3237 2.9312 0.0002 6.0773

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5314 -78.0190 -75.5592 8.5643 0.0002 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -815.884045179 Eh

Energy Value Units
HF -815.8840452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0779 4.0965 0.0003 9.9594

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6823 -77.6063 -78.2426 11.1249 0.0003 -0.0018

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