GENERAL INFO

Title: thiophanate_CONF101_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397219
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H18N4O4S2
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1861.13184693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5645 -1.6710 -4.7780 10.8213

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9199 -150.7522 -171.4213 17.8277 10.1613 -1.8428

JOB |

Energies

Energy Value Units
SCF Done: -1861.13184693 Eh
Zero-point correction 0.325716 Eh
Thermal correction to Energy 0.350113 Eh
Thermal correction to Enthalpy 0.351058 Eh
Thermal correction to Gibbs Free Energy 0.269292 Eh
Sum of electronic and zero-point Energies -1860.806131 Eh
Sum of electronic and thermal Energies -1860.781734 Eh
Sum of electronic and thermal Enthalpies -1860.780789 Eh
Sum of electronic and thermal Free Energies -1860.862555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5645 -1.6710 -4.7780 10.8213

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9199 -150.7522 -171.4213 17.8277 10.1613 -1.8428

JOB |

Energies

Energy Value Units
SCF Done: -1861.13184693 Eh

Energy Value Units
HF -1861.1318469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5645 -1.6710 -4.7780 10.8213

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9199 -150.7522 -171.4213 17.8277 10.1614 -1.8428

JOB |

Energies

Energy Value Units
SCF Done: -1861.13184693 Eh

Energy Value Units
HF -1861.1318469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5645 -1.6710 -4.7780 10.8213

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9199 -150.7522 -171.4213 17.8277 10.1614 -1.8428

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1861.21674300 Eh

Energy Value Units
HF -1861.216743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5570 -1.5714 -4.6529 10.7450

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9767 -150.1110 -170.7533 17.5755 10.0859 -1.8291

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