GENERAL INFO

Title: Mancozeb_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352344
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: -1859.73766491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0003 0.0008 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2834 -96.5882 -93.5785 -17.6744 2.7644 2.5664

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Energies

Energy Value Units
SCF Done: -1859.73766491 Eh
Zero-point correction 0.124313 Eh
Thermal correction to Energy 0.136300 Eh
Thermal correction to Enthalpy 0.137244 Eh
Thermal correction to Gibbs Free Energy 0.083397 Eh
Sum of electronic and zero-point Energies -1859.613352 Eh
Sum of electronic and thermal Energies -1859.601365 Eh
Sum of electronic and thermal Enthalpies -1859.600420 Eh
Sum of electronic and thermal Free Energies -1859.654268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0003 0.0008 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2834 -96.5882 -93.5785 -17.6744 2.7644 2.5664

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Energies

Energy Value Units
SCF Done: -1859.73766491 Eh

Energy Value Units
HF -1859.7376649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0003 0.0008 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2834 -96.5882 -93.5785 -17.6744 2.7644 2.5664

JOB |

Energies

Energy Value Units
SCF Done: -1859.73766491 Eh

Energy Value Units
HF -1859.7376649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0003 0.0008 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2834 -96.5882 -93.5785 -17.6744 2.7644 2.5664

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1859.77899774 Eh

Energy Value Units
HF -1859.7789977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0003 0.0008 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2064 -95.4543 -93.0416 -18.3069 2.3539 2.5311

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