GENERAL INFO

Title: ethaboxam_CONF235_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/273676
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: -1634.06954115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1568 7.8060 0.2991 8.4254

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6514 -160.9983 -143.8131 -17.5313 3.6292 4.7792

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Energies

Energy Value Units
SCF Done: -1634.06954115 Eh
Zero-point correction 0.285118 Eh
Thermal correction to Energy 0.306993 Eh
Thermal correction to Enthalpy 0.307937 Eh
Thermal correction to Gibbs Free Energy 0.230407 Eh
Sum of electronic and zero-point Energies -1633.784423 Eh
Sum of electronic and thermal Energies -1633.762548 Eh
Sum of electronic and thermal Enthalpies -1633.761604 Eh
Sum of electronic and thermal Free Energies -1633.839134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1568 7.8060 0.2990 8.4254

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6514 -160.9983 -143.8131 -17.5313 3.6292 4.7792

JOB |

Energies

Energy Value Units
SCF Done: -1634.06954115 Eh

Energy Value Units
HF -1634.0695411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1568 7.8060 0.2991 8.4254

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6514 -160.9983 -143.8131 -17.5313 3.6292 4.7792

JOB |

Energies

Energy Value Units
SCF Done: -1634.06954115 Eh

Energy Value Units
HF -1634.0695411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1568 7.8060 0.2991 8.4254

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6514 -160.9983 -143.8131 -17.5313 3.6292 4.7792

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1634.14339964 Eh

Energy Value Units
HF -1634.1433996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1416 7.8207 0.2591 8.4321

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6809 -160.4384 -143.3476 -17.3302 3.7709 4.9091

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