GENERAL INFO

Title: thiophanate_CONF35_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/467367
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: -1860.64504775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1541 -6.4303 1.8349 6.7858

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0155 -173.7507 -185.2660 14.0146 -15.2897 15.8190

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Energies

Energy Value Units
SCF Done: -1860.64504775 Eh
Zero-point correction 0.312566 Eh
Thermal correction to Energy 0.336608 Eh
Thermal correction to Enthalpy 0.337552 Eh
Thermal correction to Gibbs Free Energy 0.257085 Eh
Sum of electronic and zero-point Energies -1860.332482 Eh
Sum of electronic and thermal Energies -1860.308440 Eh
Sum of electronic and thermal Enthalpies -1860.307496 Eh
Sum of electronic and thermal Free Energies -1860.387963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1541 -6.4303 1.8349 6.7858

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0155 -173.7507 -185.2660 14.0146 -15.2897 15.8190

JOB |

Energies

Energy Value Units
SCF Done: -1860.64504775 Eh

Energy Value Units
HF -1860.6450478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1541 -6.4303 1.8349 6.7858

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0155 -173.7507 -185.2660 14.0146 -15.2897 15.8190

JOB |

Energies

Energy Value Units
SCF Done: -1860.64504775 Eh

Energy Value Units
HF -1860.6450478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1541 -6.4303 1.8349 6.7858

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0155 -173.7507 -185.2660 14.0146 -15.2897 15.8190

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1860.72801501 Eh

Energy Value Units
HF -1860.728015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1203 -6.4089 1.9017 6.7783

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6451 -173.2068 -185.0056 14.1449 -15.0196 15.9003

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