GENERAL INFO

Title: /reac_prod_actspec_cyc/opt s9h
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3403
Program: Gaussian 16 ES64L-G16RevA.03
Author: Villares, Mario
Formula: HS9
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
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 n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -3584.28287826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.2810 0.9855 -4.6489 15.0510

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7209 -127.3562 -128.4383 -15.7973 9.6825 7.9861

JOB |

Energies

Energy Value Units
SCF Done: -3584.28287826 Eh
Zero-point correction 0.021479 Eh
Thermal correction to Energy 0.035602 Eh
Thermal correction to Enthalpy 0.036546 Eh
Thermal correction to Gibbs Free Energy -0.024176 Eh
Sum of electronic and zero-point Energies -3584.261399 Eh
Sum of electronic and thermal Energies -3584.247277 Eh
Sum of electronic and thermal Enthalpies -3584.246332 Eh
Sum of electronic and thermal Free Energies -3584.307054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.2810 0.9855 -4.6489 15.0510

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7209 -127.3562 -128.4383 -15.7973 9.6825 7.9861

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