GENERAL INFO

Title: thiobencarb_CONF24_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/256613
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: -1455.56004014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2435 2.6953 -1.4055 5.2199

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1892 -114.3828 -106.8271 -14.5710 7.7101 5.5764

JOB |

Energies

Energy Value Units
SCF Done: -1455.56004014 Eh
Zero-point correction 0.259548 Eh
Thermal correction to Energy 0.276830 Eh
Thermal correction to Enthalpy 0.277774 Eh
Thermal correction to Gibbs Free Energy 0.211103 Eh
Sum of electronic and zero-point Energies -1455.300493 Eh
Sum of electronic and thermal Energies -1455.283210 Eh
Sum of electronic and thermal Enthalpies -1455.282266 Eh
Sum of electronic and thermal Free Energies -1455.348937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2435 2.6953 -1.4055 5.2199

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1892 -114.3828 -106.8271 -14.5710 7.7101 5.5764

JOB |

Energies

Energy Value Units
SCF Done: -1455.56004014 Eh

Energy Value Units
HF -1455.5600401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2435 2.6953 -1.4055 5.2199

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1892 -114.3828 -106.8271 -14.5710 7.7101 5.5764

JOB |

Energies

Energy Value Units
SCF Done: -1455.56004014 Eh

Energy Value Units
HF -1455.5600401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2435 2.6953 -1.4055 5.2199

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1892 -114.3828 -106.8271 -14.5710 7.7101 5.5764

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1455.61087232 Eh

Energy Value Units
HF -1455.6108723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2180 2.6760 -1.3913 5.1854

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4122 -113.9797 -106.6043 -14.5679 7.6852 5.4398

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