GENERAL INFO

Title: thiobencarb_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/256611
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H16ClNOS
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: -1455.56082499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6195 1.4237 2.6946 5.5342

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0578 -104.8755 -110.8151 10.1312 -10.1439 0.4604

JOB |

Energies

Energy Value Units
SCF Done: -1455.56082499 Eh
Zero-point correction 0.259672 Eh
Thermal correction to Energy 0.276806 Eh
Thermal correction to Enthalpy 0.277750 Eh
Thermal correction to Gibbs Free Energy 0.211786 Eh
Sum of electronic and zero-point Energies -1455.301153 Eh
Sum of electronic and thermal Energies -1455.284019 Eh
Sum of electronic and thermal Enthalpies -1455.283075 Eh
Sum of electronic and thermal Free Energies -1455.349039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6195 1.4237 2.6946 5.5342

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0578 -104.8755 -110.8151 10.1312 -10.1439 0.4604

JOB |

Energies

Energy Value Units
SCF Done: -1455.56082499 Eh

Energy Value Units
HF -1455.560825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6195 1.4237 2.6946 5.5342

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0578 -104.8755 -110.8151 10.1312 -10.1440 0.4604

JOB |

Energies

Energy Value Units
SCF Done: -1455.56082499 Eh

Energy Value Units
HF -1455.560825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6195 1.4237 2.6946 5.5342

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0578 -104.8755 -110.8151 10.1312 -10.1440 0.4604

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1455.61155920 Eh

Energy Value Units
HF -1455.6115592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6070 1.4623 2.6827 5.5281

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0562 -104.6066 -110.5361 10.0558 -10.2088 0.3987

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