GENERAL INFO

Title: Mancozeb_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352338
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1859.73431856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1882 3.8268 -6.7706 8.8333

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3610 -79.2919 -94.6409 -8.0582 1.9710 -4.0099

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Energies

Energy Value Units
SCF Done: -1859.73431856 Eh
Zero-point correction 0.124646 Eh
Thermal correction to Energy 0.137188 Eh
Thermal correction to Enthalpy 0.138133 Eh
Thermal correction to Gibbs Free Energy 0.083265 Eh
Sum of electronic and zero-point Energies -1859.609673 Eh
Sum of electronic and thermal Energies -1859.597130 Eh
Sum of electronic and thermal Enthalpies -1859.596186 Eh
Sum of electronic and thermal Free Energies -1859.651053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1882 3.8268 -6.7706 8.8333

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3610 -79.2919 -94.6409 -8.0582 1.9710 -4.0099

JOB |

Energies

Energy Value Units
SCF Done: -1859.73431856 Eh

Energy Value Units
HF -1859.7343186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1882 3.8268 -6.7706 8.8333

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3610 -79.2919 -94.6409 -8.0582 1.9710 -4.0099

JOB |

Energies

Energy Value Units
SCF Done: -1859.73431856 Eh

Energy Value Units
HF -1859.7343186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1882 3.8268 -6.7706 8.8333

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3610 -79.2919 -94.6409 -8.0582 1.9710 -4.0099

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1859.77520906 Eh

Energy Value Units
HF -1859.7752091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2121 3.9400 -6.8648 8.9661

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3823 -79.1965 -93.8176 -8.2242 2.0835 -3.7742

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