GENERAL INFO

Title: Mancozeb_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352345
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

JOB |

Energies

Energy Value Units
SCF Done: -1859.73987831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0025 4.2145 -0.0004 4.2145

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5124 -73.5210 -95.1657 -0.0060 -12.5515 -0.0043

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Energies

Energy Value Units
SCF Done: -1859.73987831 Eh
Zero-point correction 0.124736 Eh
Thermal correction to Energy 0.137312 Eh
Thermal correction to Enthalpy 0.138256 Eh
Thermal correction to Gibbs Free Energy 0.082470 Eh
Sum of electronic and zero-point Energies -1859.615142 Eh
Sum of electronic and thermal Energies -1859.602566 Eh
Sum of electronic and thermal Enthalpies -1859.601622 Eh
Sum of electronic and thermal Free Energies -1859.657408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0025 4.2145 -0.0004 4.2145

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5124 -73.5210 -95.1657 -0.0060 -12.5515 -0.0043

JOB |

Energies

Energy Value Units
SCF Done: -1859.73987831 Eh

Energy Value Units
HF -1859.7398783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0025 4.2145 -0.0004 4.2145

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5124 -73.5210 -95.1657 -0.0060 -12.5515 -0.0043

JOB |

Energies

Energy Value Units
SCF Done: -1859.73987831 Eh

Energy Value Units
HF -1859.7398783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0025 4.2145 -0.0004 4.2145

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5124 -73.5210 -95.1657 -0.0060 -12.5515 -0.0043

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1859.78064957 Eh

Energy Value Units
HF -1859.7806496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0025 4.3422 -0.0004 4.3422

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3603 -73.8002 -94.1078 -0.0061 -12.6333 -0.0039

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