GENERAL INFO

Title: prothioconazole_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431956
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: -2100.89922659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8666 -7.9687 -4.3045 9.0984

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9360 -153.0847 -140.8222 44.8271 17.0559 -3.0444

JOB |

Energies

Energy Value Units
SCF Done: -2100.89922659 Eh
Zero-point correction 0.275628 Eh
Thermal correction to Energy 0.294692 Eh
Thermal correction to Enthalpy 0.295636 Eh
Thermal correction to Gibbs Free Energy 0.227765 Eh
Sum of electronic and zero-point Energies -2100.623599 Eh
Sum of electronic and thermal Energies -2100.604534 Eh
Sum of electronic and thermal Enthalpies -2100.603590 Eh
Sum of electronic and thermal Free Energies -2100.671461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8666 -7.9687 -4.3045 9.0984

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9360 -153.0847 -140.8222 44.8271 17.0559 -3.0444

JOB |

Energies

Energy Value Units
SCF Done: -2100.89922659 Eh

Energy Value Units
HF -2100.8992266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8666 -7.9687 -4.3045 9.0984

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9360 -153.0847 -140.8222 44.8271 17.0559 -3.0444

JOB |

Energies

Energy Value Units
SCF Done: -2100.89922659 Eh

Energy Value Units
HF -2100.8992266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8666 -7.9687 -4.3045 9.0984

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9360 -153.0847 -140.8222 44.8271 17.0559 -3.0444

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2100.96624532 Eh

Energy Value Units
HF -2100.9662453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8928 -7.8966 -4.2422 9.0083

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3506 -152.7320 -140.3809 44.3216 16.7451 -2.9944

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