GENERAL INFO

Title: ethaboxam_CONF208_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397343
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H16N4OS2
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: -1634.06885194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7113 -7.7764 0.6573 8.6417

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6432 -158.2380 -144.2293 -23.9148 -3.2332 -3.2048

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Energies

Energy Value Units
SCF Done: -1634.06885194 Eh
Zero-point correction 0.285555 Eh
Thermal correction to Energy 0.307250 Eh
Thermal correction to Enthalpy 0.308194 Eh
Thermal correction to Gibbs Free Energy 0.231203 Eh
Sum of electronic and zero-point Energies -1633.783297 Eh
Sum of electronic and thermal Energies -1633.761602 Eh
Sum of electronic and thermal Enthalpies -1633.760658 Eh
Sum of electronic and thermal Free Energies -1633.837649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7113 -7.7764 0.6573 8.6417

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6432 -158.2380 -144.2293 -23.9148 -3.2332 -3.2048

JOB |

Energies

Energy Value Units
SCF Done: -1634.06885194 Eh

Energy Value Units
HF -1634.0688519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7113 -7.7764 0.6573 8.6417

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6432 -158.2380 -144.2293 -23.9148 -3.2332 -3.2048

JOB |

Energies

Energy Value Units
SCF Done: -1634.06885194 Eh

Energy Value Units
HF -1634.0688519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7113 -7.7764 0.6573 8.6417

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6432 -158.2380 -144.2293 -23.9148 -3.2332 -3.2048

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1634.14228975 Eh

Energy Value Units
HF -1634.1422898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7080 -7.7761 0.6244 8.6376

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6209 -157.7643 -143.7444 -23.7678 -3.4755 -3.3422

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