GENERAL INFO

Title: Thiofanox_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387783
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: -1012.16505580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9549 -4.7193 -3.2682 6.9710

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5443 -94.8894 -94.7151 -6.2722 -16.6405 -0.0867

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Energies

Energy Value Units
SCF Done: -1012.16505580 Eh
Zero-point correction 0.269296 Eh
Thermal correction to Energy 0.286649 Eh
Thermal correction to Enthalpy 0.287593 Eh
Thermal correction to Gibbs Free Energy 0.223758 Eh
Sum of electronic and zero-point Energies -1011.895759 Eh
Sum of electronic and thermal Energies -1011.878407 Eh
Sum of electronic and thermal Enthalpies -1011.877463 Eh
Sum of electronic and thermal Free Energies -1011.941298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9549 -4.7193 -3.2682 6.9710

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5444 -94.8894 -94.7151 -6.2722 -16.6405 -0.0867

JOB |

Energies

Energy Value Units
SCF Done: -1012.16505580 Eh

Energy Value Units
HF -1012.1650558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9549 -4.7193 -3.2682 6.9710

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5444 -94.8894 -94.7151 -6.2722 -16.6405 -0.0867

JOB |

Energies

Energy Value Units
SCF Done: -1012.16505580 Eh

Energy Value Units
HF -1012.1650558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9549 -4.7193 -3.2682 6.9710

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5444 -94.8894 -94.7151 -6.2722 -16.6405 -0.0867

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1012.21110278 Eh

Energy Value Units
HF -1012.2111028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9861 -4.6259 -3.1887 6.8888

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6377 -94.6137 -94.3761 -6.1916 -16.3974 -0.0471

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