GENERAL INFO

Title: Metam_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351642
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: -930.466828497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3332 -7.3272 -0.0017 7.6897

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1298 -43.3396 -48.6178 0.7810 -0.0012 0.0018

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Energies

Energy Value Units
SCF Done: -930.466828497 Eh
Zero-point correction 0.070801 Eh
Thermal correction to Energy 0.076680 Eh
Thermal correction to Enthalpy 0.077625 Eh
Thermal correction to Gibbs Free Energy 0.040684 Eh
Sum of electronic and zero-point Energies -930.396028 Eh
Sum of electronic and thermal Energies -930.390148 Eh
Sum of electronic and thermal Enthalpies -930.389204 Eh
Sum of electronic and thermal Free Energies -930.426144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3332 -7.3272 -0.0017 7.6897

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1298 -43.3396 -48.6178 0.7810 -0.0012 0.0018

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Energies

Energy Value Units
SCF Done: -930.466828497 Eh

Energy Value Units
HF -930.4668285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3332 -7.3272 -0.0017 7.6897

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1298 -43.3396 -48.6178 0.7810 -0.0012 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -930.466828497 Eh

Energy Value Units
HF -930.4668285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3332 -7.3272 -0.0017 7.6897

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1298 -43.3396 -48.6178 0.7810 -0.0012 0.0018

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -930.488533975 Eh

Energy Value Units
HF -930.488534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2829 -7.0233 -0.0017 7.3850

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7590 -43.2233 -48.3591 1.0018 -0.0013 0.0016

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