GENERAL INFO

Title: thiophanate_CONF202_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397217
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: -1861.13267348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0902 0.5292 -0.1117 8.1082

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1253 -166.7019 -168.2761 4.6720 2.0794 -23.6821

JOB |

Energies

Energy Value Units
SCF Done: -1861.13267348 Eh
Zero-point correction 0.326003 Eh
Thermal correction to Energy 0.350258 Eh
Thermal correction to Enthalpy 0.351202 Eh
Thermal correction to Gibbs Free Energy 0.269592 Eh
Sum of electronic and zero-point Energies -1860.806671 Eh
Sum of electronic and thermal Energies -1860.782416 Eh
Sum of electronic and thermal Enthalpies -1860.781472 Eh
Sum of electronic and thermal Free Energies -1860.863082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0902 0.5292 -0.1117 8.1082

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1253 -166.7019 -168.2761 4.6720 2.0794 -23.6821

JOB |

Energies

Energy Value Units
SCF Done: -1861.13267348 Eh

Energy Value Units
HF -1861.1326735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0902 0.5292 -0.1117 8.1082

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1253 -166.7019 -168.2761 4.6720 2.0794 -23.6821

JOB |

Energies

Energy Value Units
SCF Done: -1861.13267348 Eh

Energy Value Units
HF -1861.1326735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0902 0.5292 -0.1117 8.1082

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1253 -166.7019 -168.2761 4.6720 2.0794 -23.6821

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1861.21734469 Eh

Energy Value Units
HF -1861.2173447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1246 0.5367 -0.1169 8.1431

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2528 -165.7987 -167.7091 4.5858 2.0613 -23.4528

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