GENERAL INFO

Title: prothioconazole_CONF14_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431957
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H15Cl2N3OS
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: -2100.90009833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4361 -11.3564 -6.1753 12.9342

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6579 -158.2222 -142.1238 25.7113 26.5592 -5.4607

JOB |

Energies

Energy Value Units
SCF Done: -2100.90009833 Eh
Zero-point correction 0.275776 Eh
Thermal correction to Energy 0.294920 Eh
Thermal correction to Enthalpy 0.295864 Eh
Thermal correction to Gibbs Free Energy 0.227465 Eh
Sum of electronic and zero-point Energies -2100.624322 Eh
Sum of electronic and thermal Energies -2100.605178 Eh
Sum of electronic and thermal Enthalpies -2100.604234 Eh
Sum of electronic and thermal Free Energies -2100.672633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4361 -11.3564 -6.1753 12.9342

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6579 -158.2222 -142.1238 25.7113 26.5592 -5.4607

JOB |

Energies

Energy Value Units
SCF Done: -2100.90009833 Eh

Energy Value Units
HF -2100.9000983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4361 -11.3564 -6.1753 12.9342

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6579 -158.2222 -142.1238 25.7113 26.5592 -5.4607

JOB |

Energies

Energy Value Units
SCF Done: -2100.90009833 Eh

Energy Value Units
HF -2100.9000983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4361 -11.3564 -6.1753 12.9342

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6579 -158.2222 -142.1238 25.7113 26.5592 -5.4607

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2100.96717862 Eh

Energy Value Units
HF -2100.9671786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4232 -11.2575 -6.0892 12.8058

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1740 -157.8537 -141.6756 25.4027 26.1937 -5.3356

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