GENERAL INFO

Title: prothiocarb_CONF48_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398440
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -898.839871228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1656 -1.4988 2.9359 3.4963

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1540 -74.9120 -88.9124 -6.6997 -0.3086 -1.5120

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Energies

Energy Value Units
SCF Done: -898.839871228 Eh
Zero-point correction 0.262033 Eh
Thermal correction to Energy 0.277136 Eh
Thermal correction to Enthalpy 0.278080 Eh
Thermal correction to Gibbs Free Energy 0.217915 Eh
Sum of electronic and zero-point Energies -898.577838 Eh
Sum of electronic and thermal Energies -898.562735 Eh
Sum of electronic and thermal Enthalpies -898.561791 Eh
Sum of electronic and thermal Free Energies -898.621956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1656 -1.4988 2.9359 3.4963

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1540 -74.9121 -88.9124 -6.6997 -0.3086 -1.5120

JOB |

Energies

Energy Value Units
SCF Done: -898.839871228 Eh

Energy Value Units
HF -898.8398712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1656 -1.4988 2.9359 3.4963

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1540 -74.9120 -88.9124 -6.6997 -0.3086 -1.5120

JOB |

Energies

Energy Value Units
SCF Done: -898.839871228 Eh

Energy Value Units
HF -898.8398712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1656 -1.4988 2.9359 3.4963

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1540 -74.9120 -88.9124 -6.6997 -0.3086 -1.5120

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -898.878110515 Eh

Energy Value Units
HF -898.8781105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0990 -1.4992 2.8731 3.4220

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0542 -74.8765 -88.5746 -6.6301 -0.3683 -1.5054

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