GENERAL INFO

Title: thiophanate_CONF195_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/273720
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: -1861.13168638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0773 -0.1646 -0.0081 7.0792

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1992 -165.6053 -167.8436 -0.3200 0.2715 19.1307

JOB |

Energies

Energy Value Units
SCF Done: -1861.13168638 Eh
Zero-point correction 0.325572 Eh
Thermal correction to Energy 0.349880 Eh
Thermal correction to Enthalpy 0.350825 Eh
Thermal correction to Gibbs Free Energy 0.268673 Eh
Sum of electronic and zero-point Energies -1860.806114 Eh
Sum of electronic and thermal Energies -1860.781806 Eh
Sum of electronic and thermal Enthalpies -1860.780862 Eh
Sum of electronic and thermal Free Energies -1860.863014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0773 -0.1646 -0.0081 7.0792

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1992 -165.6053 -167.8436 -0.3200 0.2715 19.1307

JOB |

Energies

Energy Value Units
SCF Done: -1861.13168638 Eh

Energy Value Units
HF -1861.1316864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0773 -0.1646 -0.0081 7.0792

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1992 -165.6053 -167.8436 -0.3200 0.2715 19.1307

JOB |

Energies

Energy Value Units
SCF Done: -1861.13168638 Eh

Energy Value Units
HF -1861.1316864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0773 -0.1646 -0.0081 7.0792

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1992 -165.6053 -167.8436 -0.3200 0.2715 19.1307

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1861.21632052 Eh

Energy Value Units
HF -1861.2163205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0819 -0.1609 -0.0074 7.0837

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3242 -164.9834 -167.3466 -0.3044 0.2769 18.9927

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