GENERAL INFO

Title: thiophanate_CONF150_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/467370
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C14H17N4O4S2
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: -1860.65198702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3342 -9.8889 -7.9338 12.8913

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1722 -193.2411 -190.2377 18.1779 -7.2037 1.3154

JOB |

Energies

Energy Value Units
SCF Done: -1860.65198702 Eh
Zero-point correction 0.312388 Eh
Thermal correction to Energy 0.336331 Eh
Thermal correction to Enthalpy 0.337275 Eh
Thermal correction to Gibbs Free Energy 0.257763 Eh
Sum of electronic and zero-point Energies -1860.339599 Eh
Sum of electronic and thermal Energies -1860.315656 Eh
Sum of electronic and thermal Enthalpies -1860.314712 Eh
Sum of electronic and thermal Free Energies -1860.394224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3342 -9.8889 -7.9338 12.8913

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1722 -193.2411 -190.2377 18.1779 -7.2037 1.3154

JOB |

Energies

Energy Value Units
SCF Done: -1860.65198702 Eh

Energy Value Units
HF -1860.651987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3342 -9.8889 -7.9338 12.8913

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1722 -193.2411 -190.2377 18.1779 -7.2038 1.3154

JOB |

Energies

Energy Value Units
SCF Done: -1860.65198702 Eh

Energy Value Units
HF -1860.651987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3342 -9.8889 -7.9338 12.8913

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1722 -193.2411 -190.2377 18.1779 -7.2038 1.3154

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1860.73454244 Eh

Energy Value Units
HF -1860.7345424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3690 -9.9309 -7.8993 12.9087

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6877 -192.7191 -189.8016 18.2593 -6.9673 1.4497

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