GENERAL INFO

Title: thiophanate_CONF89_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/467374
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: -1860.65107051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4438 -7.6444 -5.5414 9.4520

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9361 -205.1200 -164.9214 13.4357 -0.1640 -3.7164

JOB |

Energies

Energy Value Units
SCF Done: -1860.65107051 Eh
Zero-point correction 0.312370 Eh
Thermal correction to Energy 0.336442 Eh
Thermal correction to Enthalpy 0.337386 Eh
Thermal correction to Gibbs Free Energy 0.256792 Eh
Sum of electronic and zero-point Energies -1860.338701 Eh
Sum of electronic and thermal Energies -1860.314628 Eh
Sum of electronic and thermal Enthalpies -1860.313684 Eh
Sum of electronic and thermal Free Energies -1860.394278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4438 -7.6444 -5.5414 9.4520

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9360 -205.1200 -164.9214 13.4357 -0.1640 -3.7164

JOB |

Energies

Energy Value Units
SCF Done: -1860.65107051 Eh

Energy Value Units
HF -1860.6510705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4438 -7.6444 -5.5414 9.4520

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9361 -205.1200 -164.9214 13.4357 -0.1640 -3.7164

JOB |

Energies

Energy Value Units
SCF Done: -1860.65107051 Eh

Energy Value Units
HF -1860.6510705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4438 -7.6444 -5.5414 9.4520

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9361 -205.1200 -164.9214 13.4357 -0.1640 -3.7164

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1860.73352265 Eh

Energy Value Units
HF -1860.7335227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4871 -7.6896 -5.4606 9.4439

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4543 -204.8160 -164.2445 13.3525 0.1575 -3.6305

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