GENERAL INFO

Title: thiophanate-methyl_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/467358
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C12H13N4O4S2
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

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Energies

Energy Value Units
SCF Done: -1781.97889951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2667 -7.8093 -8.7013 11.6948

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1573 -175.9807 -169.5250 -18.6124 0.2405 -5.9049

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Energies

Energy Value Units
SCF Done: -1781.97889951 Eh
Zero-point correction 0.255545 Eh
Thermal correction to Energy 0.277309 Eh
Thermal correction to Enthalpy 0.278253 Eh
Thermal correction to Gibbs Free Energy 0.203169 Eh
Sum of electronic and zero-point Energies -1781.723355 Eh
Sum of electronic and thermal Energies -1781.701590 Eh
Sum of electronic and thermal Enthalpies -1781.700646 Eh
Sum of electronic and thermal Free Energies -1781.775731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2667 -7.8093 -8.7013 11.6948

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1573 -175.9807 -169.5250 -18.6124 0.2405 -5.9049

JOB |

Energies

Energy Value Units
SCF Done: -1781.97889951 Eh

Energy Value Units
HF -1781.9788995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2667 -7.8093 -8.7013 11.6948

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1573 -175.9807 -169.5250 -18.6124 0.2405 -5.9049

JOB |

Energies

Energy Value Units
SCF Done: -1781.97889951 Eh

Energy Value Units
HF -1781.9788995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2667 -7.8093 -8.7013 11.6948

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1573 -175.9807 -169.5250 -18.6124 0.2405 -5.9049

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1782.05749741 Eh

Energy Value Units
HF -1782.0574974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2246 -7.7812 -8.6157 11.6115

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1181 -175.3988 -169.0093 -18.5978 0.6456 -6.2706

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