GENERAL INFO

Title: thiobencarb_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369238
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: -1455.56092288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5524 -0.9097 -2.7314 5.3863

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0217 -103.7619 -111.8567 11.2718 -9.2782 0.9732

JOB |

Energies

Energy Value Units
SCF Done: -1455.56092288 Eh
Zero-point correction 0.259802 Eh
Thermal correction to Energy 0.276864 Eh
Thermal correction to Enthalpy 0.277808 Eh
Thermal correction to Gibbs Free Energy 0.212365 Eh
Sum of electronic and zero-point Energies -1455.301121 Eh
Sum of electronic and thermal Energies -1455.284059 Eh
Sum of electronic and thermal Enthalpies -1455.283115 Eh
Sum of electronic and thermal Free Energies -1455.348558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5524 -0.9097 -2.7314 5.3863

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0217 -103.7619 -111.8567 11.2718 -9.2782 0.9732

JOB |

Energies

Energy Value Units
SCF Done: -1455.56092288 Eh

Energy Value Units
HF -1455.5609229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5524 -0.9097 -2.7314 5.3863

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0217 -103.7619 -111.8567 11.2718 -9.2782 0.9732

JOB |

Energies

Energy Value Units
SCF Done: -1455.56092288 Eh

Energy Value Units
HF -1455.5609229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5524 -0.9097 -2.7314 5.3863

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0217 -103.7619 -111.8567 11.2718 -9.2782 0.9732

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1455.61163839 Eh

Energy Value Units
HF -1455.6116384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5462 -0.9528 -2.7131 5.3793

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9679 -103.5195 -111.5591 11.1923 -9.3344 0.9066

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