GENERAL INFO

Title: prothiocarb_CONF1279_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/465005
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C8H19N2OS
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: 1 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: -899.144273477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-297.0385 -1.0358 -2.8427 297.0539

Quadrupole moment

XX YY ZZ XY XZ YZ
18640.2750 -71.1347 -83.4574 -72.8182 0.7644 10.2150

JOB |

Energies

Energy Value Units
SCF Done: -899.144273477 Eh
Zero-point correction 0.268062 Eh
Thermal correction to Energy 0.285412 Eh
Thermal correction to Enthalpy 0.286357 Eh
Thermal correction to Gibbs Free Energy 0.215326 Eh
Sum of electronic and zero-point Energies -898.876211 Eh
Sum of electronic and thermal Energies -898.858861 Eh
Sum of electronic and thermal Enthalpies -898.857917 Eh
Sum of electronic and thermal Free Energies -898.928947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-297.0385 -1.0358 -2.8427 297.0539

Quadrupole moment

XX YY ZZ XY XZ YZ
18640.2751 -71.1347 -83.4574 -72.8182 0.7644 10.2150

JOB |

Energies

Energy Value Units
SCF Done: -899.144273477 Eh

Energy Value Units
HF -899.1442735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-297.0385 -1.0358 -2.8426 297.0539

Quadrupole moment

XX YY ZZ XY XZ YZ
18640.2749 -71.1346 -83.4574 -72.8182 0.7644 10.2150

JOB |

Energies

Energy Value Units
SCF Done: -899.144273477 Eh

Energy Value Units
HF -899.1442735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-297.0385 -1.0358 -2.8426 297.0539

Quadrupole moment

XX YY ZZ XY XZ YZ
18640.2749 -71.1346 -83.4574 -72.8182 0.7644 10.2150

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -899.181633600 Eh

Energy Value Units
HF -899.1816336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-297.0401 -0.9295 -2.7677 297.0544

Quadrupole moment

XX YY ZZ XY XZ YZ
18640.4201 -71.1175 -82.9829 -72.2709 1.1754 10.0321

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