GENERAL INFO

Title: thiophanate-methyl_CONF11_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397229
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H14N4O4S2
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: -1782.46201269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9086 0.0002 0.0002 7.9086

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7536 -163.1991 -151.0914 -0.0018 -0.0000 -20.9120

JOB |

Energies

Energy Value Units
SCF Done: -1782.46201269 Eh
Zero-point correction 0.269503 Eh
Thermal correction to Energy 0.291078 Eh
Thermal correction to Enthalpy 0.292022 Eh
Thermal correction to Gibbs Free Energy 0.217521 Eh
Sum of electronic and zero-point Energies -1782.192510 Eh
Sum of electronic and thermal Energies -1782.170935 Eh
Sum of electronic and thermal Enthalpies -1782.169991 Eh
Sum of electronic and thermal Free Energies -1782.244492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9086 0.0002 0.0002 7.9086

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7536 -163.1991 -151.0914 -0.0018 -0.0000 -20.9120

JOB |

Energies

Energy Value Units
SCF Done: -1782.46201269 Eh

Energy Value Units
HF -1782.4620127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9086 0.0002 0.0002 7.9086

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7536 -163.1991 -151.0914 -0.0018 -0.0000 -20.9120

JOB |

Energies

Energy Value Units
SCF Done: -1782.46201269 Eh

Energy Value Units
HF -1782.4620127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9086 0.0002 0.0002 7.9086

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7536 -163.1991 -151.0914 -0.0018 -0.0000 -20.9120

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1782.54196356 Eh

Energy Value Units
HF -1782.5419636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9310 0.0002 0.0002 7.9310

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8661 -162.2189 -150.6119 -0.0018 0.0000 -20.7906

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