GENERAL INFO

Title: cyazofamid_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237183
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H13ClN4O2S
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: -1731.29447002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7695 -4.1938 6.3944 10.9014

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0048 -150.2495 -125.7152 -4.1304 13.3784 -10.2107

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Energies

Energy Value Units
SCF Done: -1731.29447002 Eh
Zero-point correction 0.250295 Eh
Thermal correction to Energy 0.270790 Eh
Thermal correction to Enthalpy 0.271734 Eh
Thermal correction to Gibbs Free Energy 0.199645 Eh
Sum of electronic and zero-point Energies -1731.044175 Eh
Sum of electronic and thermal Energies -1731.023680 Eh
Sum of electronic and thermal Enthalpies -1731.022736 Eh
Sum of electronic and thermal Free Energies -1731.094825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7695 -4.1938 6.3944 10.9014

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0048 -150.2495 -125.7152 -4.1304 13.3784 -10.2107

JOB |

Energies

Energy Value Units
SCF Done: -1731.29447002 Eh

Energy Value Units
HF -1731.29447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7695 -4.1938 6.3944 10.9014

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0048 -150.2495 -125.7152 -4.1304 13.3784 -10.2107

JOB |

Energies

Energy Value Units
SCF Done: -1731.29447002 Eh

Energy Value Units
HF -1731.29447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7695 -4.1938 6.3944 10.9014

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0048 -150.2495 -125.7152 -4.1304 13.3784 -10.2107

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1731.41634887 Eh

Energy Value Units
HF -1731.4163489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6943 -4.2102 6.2302 10.7585

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6289 -149.0837 -125.2569 -4.3165 13.1545 -10.0813

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