GENERAL INFO

Title: prothioconazole_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431958
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: -2100.90097203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1386 -7.9212 -3.9393 8.8477

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4499 -175.1405 -134.6530 31.8229 14.1406 -0.7873

JOB |

Energies

Energy Value Units
SCF Done: -2100.90097203 Eh
Zero-point correction 0.275362 Eh
Thermal correction to Energy 0.294670 Eh
Thermal correction to Enthalpy 0.295614 Eh
Thermal correction to Gibbs Free Energy 0.226586 Eh
Sum of electronic and zero-point Energies -2100.625610 Eh
Sum of electronic and thermal Energies -2100.606302 Eh
Sum of electronic and thermal Enthalpies -2100.605358 Eh
Sum of electronic and thermal Free Energies -2100.674386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1386 -7.9212 -3.9393 8.8477

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4499 -175.1405 -134.6530 31.8229 14.1406 -0.7873

JOB |

Energies

Energy Value Units
SCF Done: -2100.90097203 Eh

Energy Value Units
HF -2100.900972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1386 -7.9212 -3.9393 8.8477

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4499 -175.1405 -134.6530 31.8229 14.1406 -0.7873

JOB |

Energies

Energy Value Units
SCF Done: -2100.90097203 Eh

Energy Value Units
HF -2100.900972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1386 -7.9212 -3.9393 8.8477

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4499 -175.1405 -134.6530 31.8229 14.1406 -0.7873

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2100.96808115 Eh

Energy Value Units
HF -2100.9680811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1286 -7.8852 -3.8414 8.7721

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0336 -174.3395 -134.2627 31.2503 14.0753 -0.9493

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