GENERAL INFO

Title: thiophanate-methyl_CONF12_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397228
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: -1782.46201260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9089 0.0001 0.0010 7.9089

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7504 -163.1896 -151.0948 0.0043 -0.0043 20.9158

JOB |

Energies

Energy Value Units
SCF Done: -1782.46201260 Eh
Zero-point correction 0.269503 Eh
Thermal correction to Energy 0.291076 Eh
Thermal correction to Enthalpy 0.292020 Eh
Thermal correction to Gibbs Free Energy 0.217525 Eh
Sum of electronic and zero-point Energies -1782.192510 Eh
Sum of electronic and thermal Energies -1782.170937 Eh
Sum of electronic and thermal Enthalpies -1782.169993 Eh
Sum of electronic and thermal Free Energies -1782.244488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9089 0.0001 0.0010 7.9089

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7504 -163.1896 -151.0948 0.0044 -0.0043 20.9158

JOB |

Energies

Energy Value Units
SCF Done: -1782.46201260 Eh

Energy Value Units
HF -1782.4620126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9089 0.0001 0.0010 7.9089

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7504 -163.1897 -151.0948 0.0043 -0.0043 20.9158

JOB |

Energies

Energy Value Units
SCF Done: -1782.46201260 Eh

Energy Value Units
HF -1782.4620126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9089 0.0001 0.0010 7.9089

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7504 -163.1897 -151.0948 0.0043 -0.0043 20.9158

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1782.54196210 Eh

Energy Value Units
HF -1782.5419621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9314 0.0001 0.0010 7.9314

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8629 -162.2095 -150.6153 0.0041 -0.0043 20.7945

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