GENERAL INFO

Title: thiobencarb_CONF26_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369240
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: -1455.55954289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1464 2.8771 -0.7454 5.1016

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9097 -116.8217 -104.1277 15.8667 -3.8459 1.9578

JOB |

Energies

Energy Value Units
SCF Done: -1455.55954289 Eh
Zero-point correction 0.259567 Eh
Thermal correction to Energy 0.276830 Eh
Thermal correction to Enthalpy 0.277774 Eh
Thermal correction to Gibbs Free Energy 0.211040 Eh
Sum of electronic and zero-point Energies -1455.299976 Eh
Sum of electronic and thermal Energies -1455.282713 Eh
Sum of electronic and thermal Enthalpies -1455.281769 Eh
Sum of electronic and thermal Free Energies -1455.348502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1464 2.8771 -0.7454 5.1016

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9097 -116.8217 -104.1277 15.8667 -3.8459 1.9578

JOB |

Energies

Energy Value Units
SCF Done: -1455.55954289 Eh

Energy Value Units
HF -1455.5595429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1464 2.8771 -0.7454 5.1016

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9097 -116.8217 -104.1277 15.8667 -3.8459 1.9578

JOB |

Energies

Energy Value Units
SCF Done: -1455.55954289 Eh

Energy Value Units
HF -1455.5595429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1464 2.8771 -0.7454 5.1016

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9097 -116.8217 -104.1277 15.8667 -3.8459 1.9578

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1455.61031607 Eh

Energy Value Units
HF -1455.6103161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1209 2.8547 -0.7572 5.0699

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1438 -116.3723 -103.9469 15.8583 -3.8947 1.8884

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