GENERAL INFO

Title: Mancozeb_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352342
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C4H8N2S4
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

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Energies

Energy Value Units
SCF Done: -1859.73909024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 2.8299 0.0004 2.8299

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4803 -90.9694 -91.2676 -0.0002 6.0055 0.0003

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Energies

Energy Value Units
SCF Done: -1859.73909024 Eh
Zero-point correction 0.125197 Eh
Thermal correction to Energy 0.137678 Eh
Thermal correction to Enthalpy 0.138622 Eh
Thermal correction to Gibbs Free Energy 0.083483 Eh
Sum of electronic and zero-point Energies -1859.613893 Eh
Sum of electronic and thermal Energies -1859.601412 Eh
Sum of electronic and thermal Enthalpies -1859.600468 Eh
Sum of electronic and thermal Free Energies -1859.655607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 2.8299 0.0004 2.8299

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4803 -90.9694 -91.2676 -0.0002 6.0055 0.0003

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Energies

Energy Value Units
SCF Done: -1859.73909024 Eh

Energy Value Units
HF -1859.7390902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 2.8299 0.0004 2.8299

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4803 -90.9694 -91.2676 -0.0002 6.0055 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1859.73909024 Eh

Energy Value Units
HF -1859.7390902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 2.8299 0.0004 2.8299

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4803 -90.9694 -91.2676 -0.0002 6.0055 0.0003

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1859.77993808 Eh

Energy Value Units
HF -1859.7799381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 2.8181 0.0004 2.8181

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8888 -90.2690 -90.5528 -0.0002 6.3866 0.0003

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