GENERAL INFO

Title: prothiocarb_CONF83_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398433
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: -898.838228332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5476 -0.3106 3.3215 3.3806

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8719 -73.6819 -87.1145 -5.6493 -0.1383 -3.1934

JOB |

Energies

Energy Value Units
SCF Done: -898.838228332 Eh
Zero-point correction 0.262478 Eh
Thermal correction to Energy 0.277574 Eh
Thermal correction to Enthalpy 0.278519 Eh
Thermal correction to Gibbs Free Energy 0.218246 Eh
Sum of electronic and zero-point Energies -898.575750 Eh
Sum of electronic and thermal Energies -898.560654 Eh
Sum of electronic and thermal Enthalpies -898.559710 Eh
Sum of electronic and thermal Free Energies -898.619983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5476 -0.3106 3.3215 3.3806

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8719 -73.6819 -87.1145 -5.6493 -0.1383 -3.1934

JOB |

Energies

Energy Value Units
SCF Done: -898.838228332 Eh

Energy Value Units
HF -898.8382283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5476 -0.3106 3.3215 3.3806

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8719 -73.6819 -87.1145 -5.6493 -0.1383 -3.1934

JOB |

Energies

Energy Value Units
SCF Done: -898.838228332 Eh

Energy Value Units
HF -898.8382283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5476 -0.3106 3.3215 3.3806

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8719 -73.6819 -87.1145 -5.6493 -0.1383 -3.1934

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -898.876269023 Eh

Energy Value Units
HF -898.876269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5399 -0.3274 3.2855 3.3457

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2626 -73.6180 -86.8826 -5.7070 -0.2590 -3.1497

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