GENERAL INFO

Title: /fig_1_a int_1_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/520445
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: -815.150854624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9161 0.2866 0.0001 4.9245

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1979 -82.5958 -75.2453 -1.0929 0.0008 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -815.150854624 Eh
Zero-point correction 0.110500 Eh
Thermal correction to Energy 0.118924 Eh
Thermal correction to Enthalpy 0.119868 Eh
Thermal correction to Gibbs Free Energy 0.076130 Eh
Sum of electronic and zero-point Energies -815.040355 Eh
Sum of electronic and thermal Energies -815.031931 Eh
Sum of electronic and thermal Enthalpies -815.030987 Eh
Sum of electronic and thermal Free Energies -815.074724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9161 0.2866 0.0001 4.9245

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1978 -82.5958 -75.2453 -1.0929 0.0008 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -815.830945738 Eh

Energy Value Units
HF -815.8309457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5499 0.6119 -0.0000 7.5746

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9908 -83.2960 -77.3345 -0.8692 0.0012 0.0011

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