GENERAL INFO

Title: cyazofamid_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424326
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1731.29502625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5818 -3.5125 7.1259 10.9818

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8772 -152.9287 -124.6209 -3.9344 15.7300 -9.8815

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Energies

Energy Value Units
SCF Done: -1731.29502625 Eh
Zero-point correction 0.250272 Eh
Thermal correction to Energy 0.269831 Eh
Thermal correction to Enthalpy 0.270775 Eh
Thermal correction to Gibbs Free Energy 0.201429 Eh
Sum of electronic and zero-point Energies -1731.044754 Eh
Sum of electronic and thermal Energies -1731.025195 Eh
Sum of electronic and thermal Enthalpies -1731.024251 Eh
Sum of electronic and thermal Free Energies -1731.093597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5818 -3.5125 7.1259 10.9818

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8772 -152.9287 -124.6209 -3.9344 15.7300 -9.8815

JOB |

Energies

Energy Value Units
SCF Done: -1731.29502625 Eh

Energy Value Units
HF -1731.2950263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5818 -3.5125 7.1259 10.9818

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8772 -152.9287 -124.6209 -3.9344 15.7300 -9.8815

JOB |

Energies

Energy Value Units
SCF Done: -1731.29502625 Eh

Energy Value Units
HF -1731.2950263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5818 -3.5125 7.1259 10.9818

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8772 -152.9287 -124.6209 -3.9344 15.7300 -9.8815

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1731.41631875 Eh

Energy Value Units
HF -1731.4163188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5201 -3.5566 6.9549 10.8430

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5571 -151.7498 -124.1847 -4.1170 15.4665 -9.7436

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