GENERAL INFO

Title: thiophanate_CONF100_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397220
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

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Energies

Energy Value Units
SCF Done: -1861.13184680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5646 -1.6694 -4.7769 10.8207

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9226 -150.7521 -171.4229 -17.8310 -10.1583 -1.8369

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Energies

Energy Value Units
SCF Done: -1861.13184680 Eh
Zero-point correction 0.325717 Eh
Thermal correction to Energy 0.350114 Eh
Thermal correction to Enthalpy 0.351058 Eh
Thermal correction to Gibbs Free Energy 0.269298 Eh
Sum of electronic and zero-point Energies -1860.806130 Eh
Sum of electronic and thermal Energies -1860.781733 Eh
Sum of electronic and thermal Enthalpies -1860.780789 Eh
Sum of electronic and thermal Free Energies -1860.862548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5646 -1.6694 -4.7769 10.8207

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9226 -150.7521 -171.4229 -17.8310 -10.1583 -1.8369

JOB |

Energies

Energy Value Units
SCF Done: -1861.13184680 Eh

Energy Value Units
HF -1861.1318468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5646 -1.6694 -4.7769 10.8207

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9226 -150.7521 -171.4229 -17.8310 -10.1583 -1.8369

JOB |

Energies

Energy Value Units
SCF Done: -1861.13184680 Eh

Energy Value Units
HF -1861.1318468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5646 -1.6694 -4.7769 10.8207

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9226 -150.7521 -171.4229 -17.8310 -10.1583 -1.8369

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1861.21674378 Eh

Energy Value Units
HF -1861.2167438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5571 -1.5698 -4.6519 10.7444

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9795 -150.1107 -170.7548 -17.5787 -10.0828 -1.8233

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