GENERAL INFO

Title: Mancozeb_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352339
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: -1859.73431863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1819 3.8270 -6.7773 8.8355

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3483 -79.3007 -94.6386 8.0596 -1.9619 -4.0031

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Energies

Energy Value Units
SCF Done: -1859.73431863 Eh
Zero-point correction 0.124654 Eh
Thermal correction to Energy 0.137193 Eh
Thermal correction to Enthalpy 0.138138 Eh
Thermal correction to Gibbs Free Energy 0.083287 Eh
Sum of electronic and zero-point Energies -1859.609664 Eh
Sum of electronic and thermal Energies -1859.597125 Eh
Sum of electronic and thermal Enthalpies -1859.596181 Eh
Sum of electronic and thermal Free Energies -1859.651032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1819 3.8270 -6.7773 8.8355

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3483 -79.3007 -94.6386 8.0596 -1.9619 -4.0031

JOB |

Energies

Energy Value Units
SCF Done: -1859.73431863 Eh

Energy Value Units
HF -1859.7343186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1819 3.8270 -6.7773 8.8355

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3483 -79.3007 -94.6386 8.0596 -1.9619 -4.0031

JOB |

Energies

Energy Value Units
SCF Done: -1859.73431863 Eh

Energy Value Units
HF -1859.7343186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1819 3.8270 -6.7773 8.8355

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3483 -79.3007 -94.6386 8.0596 -1.9619 -4.0031

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1859.77520999 Eh

Energy Value Units
HF -1859.77521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2063 3.9400 -6.8710 8.9682

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3716 -79.2043 -93.8156 8.2252 -2.0754 -3.7681

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