GENERAL INFO

Title: prothiocarb_CONF49_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398439
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: -898.839871214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1621 -1.5000 2.9355 3.4954

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1563 -74.9104 -88.9118 6.6958 0.3037 -1.5099

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Energies

Energy Value Units
SCF Done: -898.839871214 Eh
Zero-point correction 0.262031 Eh
Thermal correction to Energy 0.277136 Eh
Thermal correction to Enthalpy 0.278080 Eh
Thermal correction to Gibbs Free Energy 0.217911 Eh
Sum of electronic and zero-point Energies -898.577841 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 -898.621960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1621 -1.5000 2.9355 3.4954

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1563 -74.9104 -88.9118 6.6958 0.3037 -1.5099

JOB |

Energies

Energy Value Units
SCF Done: -898.839871214 Eh

Energy Value Units
HF -898.8398712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1621 -1.5000 2.9355 3.4954

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1563 -74.9104 -88.9118 6.6958 0.3037 -1.5099

JOB |

Energies

Energy Value Units
SCF Done: -898.839871214 Eh

Energy Value Units
HF -898.8398712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1621 -1.5000 2.9355 3.4954

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1563 -74.9104 -88.9118 6.6958 0.3037 -1.5099

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -898.878110740 Eh

Energy Value Units
HF -898.8781107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0956 -1.5004 2.8728 3.4212

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0563 -74.8749 -88.5738 6.6263 0.3637 -1.5032

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