GENERAL INFO

Title: thenychlor_CONF25_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/256628
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H18ClNO2S
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: -1684.45689179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6837 7.7461 2.7984 10.6068

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9232 -141.9624 -133.4399 13.1995 -8.1823 -5.8751

JOB |

Energies

Energy Value Units
SCF Done: -1684.45689179 Eh
Zero-point correction 0.309100 Eh
Thermal correction to Energy 0.330303 Eh
Thermal correction to Enthalpy 0.331247 Eh
Thermal correction to Gibbs Free Energy 0.257560 Eh
Sum of electronic and zero-point Energies -1684.147792 Eh
Sum of electronic and thermal Energies -1684.126589 Eh
Sum of electronic and thermal Enthalpies -1684.125645 Eh
Sum of electronic and thermal Free Energies -1684.199332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6837 7.7461 2.7984 10.6068

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9232 -141.9624 -133.4399 13.1995 -8.1823 -5.8751

JOB |

Energies

Energy Value Units
SCF Done: -1684.45689179 Eh

Energy Value Units
HF -1684.4568918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6837 7.7461 2.7984 10.6068

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9232 -141.9624 -133.4399 13.1995 -8.1823 -5.8751

JOB |

Energies

Energy Value Units
SCF Done: -1684.45689179 Eh

Energy Value Units
HF -1684.4568918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6837 7.7461 2.7984 10.6068

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9232 -141.9624 -133.4399 13.1995 -8.1823 -5.8751

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1684.52591441 Eh

Energy Value Units
HF -1684.5259144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6093 7.6892 2.6511 10.4803

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6469 -141.9955 -133.1139 12.9799 -7.7720 -5.8317

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