GENERAL INFO

Title: prothiocarb_CONF73_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398435
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C8H18N2OS
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: -898.838004413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0335 1.1238 3.0368 3.2382

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7188 -74.5858 -86.9158 -3.6602 -0.9296 2.1693

JOB |

Energies

Energy Value Units
SCF Done: -898.838004413 Eh
Zero-point correction 0.262614 Eh
Thermal correction to Energy 0.277639 Eh
Thermal correction to Enthalpy 0.278583 Eh
Thermal correction to Gibbs Free Energy 0.218770 Eh
Sum of electronic and zero-point Energies -898.575390 Eh
Sum of electronic and thermal Energies -898.560366 Eh
Sum of electronic and thermal Enthalpies -898.559422 Eh
Sum of electronic and thermal Free Energies -898.619234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0335 1.1238 3.0368 3.2382

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7188 -74.5858 -86.9158 -3.6602 -0.9296 2.1693

JOB |

Energies

Energy Value Units
SCF Done: -898.838004413 Eh

Energy Value Units
HF -898.8380044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0335 1.1238 3.0368 3.2382

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7188 -74.5858 -86.9158 -3.6602 -0.9296 2.1693

JOB |

Energies

Energy Value Units
SCF Done: -898.838004413 Eh

Energy Value Units
HF -898.8380044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0335 1.1238 3.0368 3.2382

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7188 -74.5858 -86.9158 -3.6602 -0.9296 2.1693

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -898.876065720 Eh

Energy Value Units
HF -898.8760657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0257 1.1349 3.0025 3.2099

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1619 -74.5045 -86.6613 -3.7646 -0.7579 2.1341

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