GENERAL INFO

Title: /self_act_st_cycpr/self_act_st_cycpr_sp 3int1
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3485
Program: Gaussian 16 ES64L-G16RevA.03
Author: Villares, Mario
Formula: C9H6OS8
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3

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: -3606.91665559 Eh

Spin

S^2

S**2 before annihilation = 2.0364

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4728 -4.0706 -1.2507 6.9344

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3342 -173.4784 -155.7460 -10.6154 3.1065 -5.8300

JOB |

Energies

Energy Value Units
SCF Done: -3606.91665559 Eh
Zero-point correction 0.133981 Eh
Thermal correction to Energy 0.154924 Eh
Thermal correction to Enthalpy 0.155868 Eh
Thermal correction to Gibbs Free Energy 0.076352 Eh
Sum of electronic and zero-point Energies -3606.782674 Eh
Sum of electronic and thermal Energies -3606.761732 Eh
Sum of electronic and thermal Enthalpies -3606.760788 Eh
Sum of electronic and thermal Free Energies -3606.840303 Eh

Spin

S^2

S**2 before annihilation = 2.0364

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4728 -4.0706 -1.2507 6.9344

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3342 -173.4784 -155.7460 -10.6154 3.1066 -5.8300

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