GENERAL INFO

Title: Mancozeb_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352336
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: -1859.73431841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1843 3.8246 -6.7767 8.8352

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3619 -79.2968 -94.6383 8.0553 -1.9713 -4.0116

JOB |

Energies

Energy Value Units
SCF Done: -1859.73431841 Eh
Zero-point correction 0.124649 Eh
Thermal correction to Energy 0.137191 Eh
Thermal correction to Enthalpy 0.138135 Eh
Thermal correction to Gibbs Free Energy 0.083273 Eh
Sum of electronic and zero-point Energies -1859.609669 Eh
Sum of electronic and thermal Energies -1859.597128 Eh
Sum of electronic and thermal Enthalpies -1859.596183 Eh
Sum of electronic and thermal Free Energies -1859.651045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1843 3.8246 -6.7767 8.8352

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3619 -79.2968 -94.6383 8.0553 -1.9713 -4.0116

JOB |

Energies

Energy Value Units
SCF Done: -1859.73431841 Eh

Energy Value Units
HF -1859.7343184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1843 3.8246 -6.7767 8.8352

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3619 -79.2968 -94.6383 8.0553 -1.9713 -4.0116

JOB |

Energies

Energy Value Units
SCF Done: -1859.73431841 Eh

Energy Value Units
HF -1859.7343184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1843 3.8246 -6.7767 8.8352

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3619 -79.2968 -94.6383 8.0553 -1.9713 -4.0116

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1859.77520936 Eh

Energy Value Units
HF -1859.7752094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2085 3.9378 -6.8707 8.9679

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3837 -79.2010 -93.8152 8.2212 -2.0842 -3.7760

Report data Creative Commons License
This HTML file Creative Commons License