GENERAL INFO

Title: Metam_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351640
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

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Energies

Energy Value Units
SCF Done: -930.466231637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0310 -0.8230 0.0020 6.0869

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9677 -39.5076 -48.7251 -7.8610 0.0015 -0.0002

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Energies

Energy Value Units
SCF Done: -930.466231637 Eh
Zero-point correction 0.071469 Eh
Thermal correction to Energy 0.077920 Eh
Thermal correction to Enthalpy 0.078865 Eh
Thermal correction to Gibbs Free Energy 0.040815 Eh
Sum of electronic and zero-point Energies -930.394762 Eh
Sum of electronic and thermal Energies -930.388311 Eh
Sum of electronic and thermal Enthalpies -930.387367 Eh
Sum of electronic and thermal Free Energies -930.425416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0310 -0.8230 0.0020 6.0869

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9677 -39.5076 -48.7251 -7.8610 0.0015 -0.0002

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Energies

Energy Value Units
SCF Done: -930.466231637 Eh

Energy Value Units
HF -930.4662316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0310 -0.8230 0.0020 6.0869

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9677 -39.5076 -48.7251 -7.8610 0.0015 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -930.466231637 Eh

Energy Value Units
HF -930.4662316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0310 -0.8230 0.0020 6.0869

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9677 -39.5076 -48.7251 -7.8610 0.0015 -0.0002

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -930.487042025 Eh

Energy Value Units
HF -930.487042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0972 -0.8696 0.0017 6.1589

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5696 -39.4704 -48.4429 -7.5255 0.0013 -0.0002

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