GENERAL INFO

Title: thiophanate-methyl_CONF19_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/467359
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C12H13N4O4S2
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: -1 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: -1781.98227324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3079 8.5625 1.3044 8.7595

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0084 -158.7095 -171.9064 -14.6750 -6.4613 -13.9913

JOB |

Energies

Energy Value Units
SCF Done: -1781.98227324 Eh
Zero-point correction 0.254866 Eh
Thermal correction to Energy 0.276714 Eh
Thermal correction to Enthalpy 0.277658 Eh
Thermal correction to Gibbs Free Energy 0.201881 Eh
Sum of electronic and zero-point Energies -1781.727407 Eh
Sum of electronic and thermal Energies -1781.705559 Eh
Sum of electronic and thermal Enthalpies -1781.704615 Eh
Sum of electronic and thermal Free Energies -1781.780392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3079 8.5625 1.3044 8.7595

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0084 -158.7095 -171.9064 -14.6750 -6.4613 -13.9913

JOB |

Energies

Energy Value Units
SCF Done: -1781.98227324 Eh

Energy Value Units
HF -1781.9822732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3079 8.5625 1.3044 8.7595

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0084 -158.7095 -171.9064 -14.6750 -6.4613 -13.9913

JOB |

Energies

Energy Value Units
SCF Done: -1781.98227324 Eh

Energy Value Units
HF -1781.9822732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3079 8.5625 1.3044 8.7595

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0084 -158.7095 -171.9064 -14.6750 -6.4613 -13.9913

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1782.06024449 Eh

Energy Value Units
HF -1782.0602445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3425 8.4967 1.4455 8.7228

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9380 -157.9593 -171.2161 -14.5941 -6.6103 -13.9908

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