GENERAL INFO

Title: cyazofamid_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424328
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: -1731.29420669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2704 -3.8913 5.1021 13.8469

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9028 -145.6688 -127.6434 -3.4399 -4.8120 -8.6190

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Energies

Energy Value Units
SCF Done: -1731.29420669 Eh
Zero-point correction 0.250226 Eh
Thermal correction to Energy 0.270841 Eh
Thermal correction to Enthalpy 0.271786 Eh
Thermal correction to Gibbs Free Energy 0.199942 Eh
Sum of electronic and zero-point Energies -1731.043981 Eh
Sum of electronic and thermal Energies -1731.023365 Eh
Sum of electronic and thermal Enthalpies -1731.022421 Eh
Sum of electronic and thermal Free Energies -1731.094265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2704 -3.8913 5.1021 13.8469

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9028 -145.6688 -127.6434 -3.4399 -4.8120 -8.6190

JOB |

Energies

Energy Value Units
SCF Done: -1731.29420669 Eh

Energy Value Units
HF -1731.2942067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2704 -3.8913 5.1021 13.8469

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9028 -145.6688 -127.6434 -3.4399 -4.8120 -8.6190

JOB |

Energies

Energy Value Units
SCF Done: -1731.29420669 Eh

Energy Value Units
HF -1731.2942067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2704 -3.8913 5.1021 13.8469

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9028 -145.6688 -127.6434 -3.4399 -4.8120 -8.6190

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1731.41635472 Eh

Energy Value Units
HF -1731.4163547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1202 -3.9196 4.9713 13.6739

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5155 -144.6323 -126.9884 -3.1779 -4.8644 -8.5168

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