GENERAL INFO

Title: thenylchlor_CONF34_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369254
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: -1684.45667977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2084 8.2751 -1.5266 8.6997

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5023 -147.2392 -135.5290 7.8360 15.0700 2.5933

JOB |

Energies

Energy Value Units
SCF Done: -1684.45667977 Eh
Zero-point correction 0.309716 Eh
Thermal correction to Energy 0.330730 Eh
Thermal correction to Enthalpy 0.331675 Eh
Thermal correction to Gibbs Free Energy 0.258540 Eh
Sum of electronic and zero-point Energies -1684.146964 Eh
Sum of electronic and thermal Energies -1684.125949 Eh
Sum of electronic and thermal Enthalpies -1684.125005 Eh
Sum of electronic and thermal Free Energies -1684.198140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2084 8.2751 -1.5266 8.6997

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5023 -147.2392 -135.5290 7.8360 15.0700 2.5933

JOB |

Energies

Energy Value Units
SCF Done: -1684.45667977 Eh

Energy Value Units
HF -1684.4566798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2084 8.2751 -1.5266 8.6997

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5023 -147.2392 -135.5290 7.8360 15.0700 2.5933

JOB |

Energies

Energy Value Units
SCF Done: -1684.45667977 Eh

Energy Value Units
HF -1684.4566798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2084 8.2751 -1.5266 8.6997

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5023 -147.2392 -135.5290 7.8360 15.0700 2.5933

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1684.52557329 Eh

Energy Value Units
HF -1684.5255733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1543 8.2284 -1.4216 8.6237

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2809 -147.1256 -135.2580 7.5120 14.5210 2.7694

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