GENERAL INFO

Title: cyazofamid_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424327
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

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Energies

Energy Value Units
SCF Done: -1731.29419661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.2833 -3.9088 5.1452 13.8792

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1612 -145.6619 -127.6792 4.1601 4.2873 -8.6102

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Energies

Energy Value Units
SCF Done: -1731.29419661 Eh
Zero-point correction 0.250206 Eh
Thermal correction to Energy 0.270844 Eh
Thermal correction to Enthalpy 0.271788 Eh
Thermal correction to Gibbs Free Energy 0.199754 Eh
Sum of electronic and zero-point Energies -1731.043991 Eh
Sum of electronic and thermal Energies -1731.023353 Eh
Sum of electronic and thermal Enthalpies -1731.022408 Eh
Sum of electronic and thermal Free Energies -1731.094442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.2833 -3.9088 5.1452 13.8792

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1612 -145.6619 -127.6792 4.1601 4.2873 -8.6102

JOB |

Energies

Energy Value Units
SCF Done: -1731.29419661 Eh

Energy Value Units
HF -1731.2941966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.2833 -3.9088 5.1452 13.8792

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1612 -145.6619 -127.6792 4.1601 4.2873 -8.6102

JOB |

Energies

Energy Value Units
SCF Done: -1731.29419661 Eh

Energy Value Units
HF -1731.2941966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.2833 -3.9088 5.1452 13.8792

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1612 -145.6619 -127.6792 4.1601 4.2873 -8.6102

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1731.41635891 Eh

Energy Value Units
HF -1731.4163589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1338 -3.9325 5.0104 13.7040

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7698 -144.6303 -127.0223 3.8597 4.3679 -8.5117

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