GENERAL INFO

Title: Metam_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351643
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C2H5NS2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

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Energies

Energy Value Units
SCF Done: -930.468746263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7383 -0.7753 0.0022 5.7904

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7131 -39.6845 -48.6598 -7.6429 0.0015 0.0004

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Energies

Energy Value Units
SCF Done: -930.468746263 Eh
Zero-point correction 0.071498 Eh
Thermal correction to Energy 0.077940 Eh
Thermal correction to Enthalpy 0.078884 Eh
Thermal correction to Gibbs Free Energy 0.040846 Eh
Sum of electronic and zero-point Energies -930.397248 Eh
Sum of electronic and thermal Energies -930.390806 Eh
Sum of electronic and thermal Enthalpies -930.389862 Eh
Sum of electronic and thermal Free Energies -930.427901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7383 -0.7753 0.0022 5.7904

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7131 -39.6845 -48.6598 -7.6429 0.0015 0.0004

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Energies

Energy Value Units
SCF Done: -930.468746263 Eh

Energy Value Units
HF -930.4687463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7383 -0.7753 0.0022 5.7904

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7131 -39.6845 -48.6598 -7.6429 0.0015 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -930.468746263 Eh

Energy Value Units
HF -930.4687463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7383 -0.7753 0.0022 5.7904

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7131 -39.6845 -48.6598 -7.6429 0.0015 0.0004

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -930.489584002 Eh

Energy Value Units
HF -930.489584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7887 -0.8137 0.0019 5.8456

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3238 -39.6572 -48.3740 -7.3123 0.0013 0.0004

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