GENERAL INFO

Title: thiophanate_CONF150_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/467365
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: -1860.64646310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1490 -9.5305 -6.2122 11.5776

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8435 -195.8926 -187.8058 19.7805 -5.8589 2.9742

JOB |

Energies

Energy Value Units
SCF Done: -1860.64646310 Eh
Zero-point correction 0.312500 Eh
Thermal correction to Energy 0.336556 Eh
Thermal correction to Enthalpy 0.337501 Eh
Thermal correction to Gibbs Free Energy 0.257358 Eh
Sum of electronic and zero-point Energies -1860.333964 Eh
Sum of electronic and thermal Energies -1860.309907 Eh
Sum of electronic and thermal Enthalpies -1860.308962 Eh
Sum of electronic and thermal Free Energies -1860.389105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1490 -9.5305 -6.2122 11.5776

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8435 -195.8926 -187.8058 19.7805 -5.8589 2.9742

JOB |

Energies

Energy Value Units
SCF Done: -1860.64646310 Eh

Energy Value Units
HF -1860.6464631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1490 -9.5305 -6.2122 11.5776

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8435 -195.8926 -187.8058 19.7805 -5.8589 2.9742

JOB |

Energies

Energy Value Units
SCF Done: -1860.64646310 Eh

Energy Value Units
HF -1860.6464631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1490 -9.5305 -6.2122 11.5776

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8435 -195.8926 -187.8058 19.7805 -5.8589 2.9742

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1860.72950236 Eh

Energy Value Units
HF -1860.7295024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1813 -9.5537 -6.1655 11.5778

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5271 -195.4225 -187.3633 19.8031 -5.5654 3.0630

Report data Creative Commons License
This HTML file Creative Commons License