GENERAL INFO

Title: Thiofanox_CONF9_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387779
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

JOB |

Energies

Energy Value Units
SCF Done: -1012.16505576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9592 -4.7190 -3.2699 6.9740

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5531 -94.8949 -94.7102 6.2714 16.6438 -0.0847

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Energies

Energy Value Units
SCF Done: -1012.16505576 Eh
Zero-point correction 0.269298 Eh
Thermal correction to Energy 0.286652 Eh
Thermal correction to Enthalpy 0.287596 Eh
Thermal correction to Gibbs Free Energy 0.223753 Eh
Sum of electronic and zero-point Energies -1011.895758 Eh
Sum of electronic and thermal Energies -1011.878404 Eh
Sum of electronic and thermal Enthalpies -1011.877460 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
3.9592 -4.7190 -3.2699 6.9740

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5531 -94.8949 -94.7102 6.2714 16.6438 -0.0847

JOB |

Energies

Energy Value Units
SCF Done: -1012.16505576 Eh

Energy Value Units
HF -1012.1650558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9592 -4.7190 -3.2699 6.9740

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5531 -94.8949 -94.7102 6.2714 16.6438 -0.0847

JOB |

Energies

Energy Value Units
SCF Done: -1012.16505576 Eh

Energy Value Units
HF -1012.1650558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9592 -4.7190 -3.2699 6.9740

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5531 -94.8949 -94.7102 6.2714 16.6438 -0.0847

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1012.21110353 Eh

Energy Value Units
HF -1012.2111035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9903 -4.6256 -3.1903 6.8918

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6463 -94.6188 -94.3714 6.1909 16.4005 -0.0452

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