GENERAL INFO

Title: thiophanate_CONF89_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/467369
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1860.64575886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7813 -7.3661 -4.0829 8.4581

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7918 -207.3303 -164.3440 12.0198 -0.4177 -0.6537

JOB |

Energies

Energy Value Units
SCF Done: -1860.64575886 Eh
Zero-point correction 0.312608 Eh
Thermal correction to Energy 0.336721 Eh
Thermal correction to Enthalpy 0.337665 Eh
Thermal correction to Gibbs Free Energy 0.255855 Eh
Sum of electronic and zero-point Energies -1860.333151 Eh
Sum of electronic and thermal Energies -1860.309038 Eh
Sum of electronic and thermal Enthalpies -1860.308094 Eh
Sum of electronic and thermal Free Energies -1860.389904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7813 -7.3661 -4.0829 8.4581

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7918 -207.3303 -164.3440 12.0198 -0.4177 -0.6537

JOB |

Energies

Energy Value Units
SCF Done: -1860.64575886 Eh

Energy Value Units
HF -1860.6457589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7813 -7.3661 -4.0829 8.4581

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7918 -207.3303 -164.3440 12.0198 -0.4177 -0.6537

JOB |

Energies

Energy Value Units
SCF Done: -1860.64575886 Eh

Energy Value Units
HF -1860.6457589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7813 -7.3661 -4.0829 8.4581

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7918 -207.3303 -164.3440 12.0198 -0.4177 -0.6537

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1860.72885320 Eh

Energy Value Units
HF -1860.7288532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8289 -7.3757 -4.0024 8.4325

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4281 -207.0513 -163.7751 11.9123 -0.0620 -0.5421

Report data Creative Commons License
This HTML file Creative Commons License