GENERAL INFO

Title: thiophanate-methyl_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397226
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: -1782.45990975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1028 -2.4638 -4.8299 10.5952

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2846 -143.2441 -158.5238 16.0594 10.2882 -4.0193

JOB |

Energies

Energy Value Units
SCF Done: -1782.45990975 Eh
Zero-point correction 0.268912 Eh
Thermal correction to Energy 0.290673 Eh
Thermal correction to Enthalpy 0.291618 Eh
Thermal correction to Gibbs Free Energy 0.216797 Eh
Sum of electronic and zero-point Energies -1782.190998 Eh
Sum of electronic and thermal Energies -1782.169236 Eh
Sum of electronic and thermal Enthalpies -1782.168292 Eh
Sum of electronic and thermal Free Energies -1782.243113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1028 -2.4638 -4.8299 10.5952

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2846 -143.2442 -158.5238 16.0594 10.2882 -4.0193

JOB |

Energies

Energy Value Units
SCF Done: -1782.45990975 Eh

Energy Value Units
HF -1782.4599097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1028 -2.4638 -4.8299 10.5952

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2846 -143.2441 -158.5238 16.0594 10.2882 -4.0193

JOB |

Energies

Energy Value Units
SCF Done: -1782.45990975 Eh

Energy Value Units
HF -1782.4599097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1028 -2.4638 -4.8299 10.5952

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2846 -143.2441 -158.5238 16.0594 10.2882 -4.0193

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1782.53999154 Eh

Energy Value Units
HF -1782.5399915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0935 -2.3477 -4.6827 10.4943

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5034 -142.5850 -157.8815 16.0429 10.4114 -3.9857

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