GENERAL INFO

Title: Thiofanox_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387781
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H18N2O2S
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: -1012.16505578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9563 -4.7196 -3.2677 6.9717

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5457 -94.8891 -94.7140 -6.2727 -16.6381 -0.0856

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Energies

Energy Value Units
SCF Done: -1012.16505578 Eh
Zero-point correction 0.269296 Eh
Thermal correction to Energy 0.286649 Eh
Thermal correction to Enthalpy 0.287594 Eh
Thermal correction to Gibbs Free Energy 0.223754 Eh
Sum of electronic and zero-point Energies -1011.895759 Eh
Sum of electronic and thermal Energies -1011.878406 Eh
Sum of electronic and thermal Enthalpies -1011.877462 Eh
Sum of electronic and thermal Free Energies -1011.941302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9563 -4.7196 -3.2677 6.9717

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5457 -94.8891 -94.7140 -6.2727 -16.6381 -0.0856

JOB |

Energies

Energy Value Units
SCF Done: -1012.16505578 Eh

Energy Value Units
HF -1012.1650558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9563 -4.7196 -3.2677 6.9717

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5457 -94.8891 -94.7140 -6.2727 -16.6381 -0.0856

JOB |

Energies

Energy Value Units
SCF Done: -1012.16505578 Eh

Energy Value Units
HF -1012.1650558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9563 -4.7196 -3.2677 6.9717

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5457 -94.8891 -94.7140 -6.2727 -16.6381 -0.0856

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1012.21110326 Eh

Energy Value Units
HF -1012.2111033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9874 -4.6261 -3.1882 6.8895

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6389 -94.6134 -94.3750 -6.1921 -16.3949 -0.0460

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