GENERAL INFO

Title: Metam_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351639
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: -930.465509550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5747 -1.2261 -0.0003 8.6619

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7303 -42.2441 -48.6652 2.9792 0.0005 0.0002

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Energies

Energy Value Units
SCF Done: -930.465509550 Eh
Zero-point correction 0.071239 Eh
Thermal correction to Energy 0.077768 Eh
Thermal correction to Enthalpy 0.078712 Eh
Thermal correction to Gibbs Free Energy 0.040432 Eh
Sum of electronic and zero-point Energies -930.394270 Eh
Sum of electronic and thermal Energies -930.387742 Eh
Sum of electronic and thermal Enthalpies -930.386798 Eh
Sum of electronic and thermal Free Energies -930.425078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5747 -1.2261 -0.0003 8.6619

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7303 -42.2441 -48.6652 2.9792 0.0005 0.0002

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Energies

Energy Value Units
SCF Done: -930.465509550 Eh

Energy Value Units
HF -930.4655096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5747 -1.2261 -0.0003 8.6619

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7303 -42.2441 -48.6652 2.9792 0.0005 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -930.465509550 Eh

Energy Value Units
HF -930.4655096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5747 -1.2261 -0.0003 8.6619

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7303 -42.2441 -48.6652 2.9792 0.0005 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: -930.486997517 Eh

Energy Value Units
HF -930.4869975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2751 -1.2173 -0.0002 8.3642

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4240 -41.9362 -48.3996 3.1514 0.0005 0.0002

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