GENERAL INFO

Title: tolylfluanid_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/279946
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H13Cl2FN2O2S2
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: -2465.72288583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8132 -2.3604 5.4386 10.6218

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9351 -140.1704 -138.1955 -5.9156 -0.9660 12.1287

JOB |

Energies

Energy Value Units
SCF Done: -2465.72288583 Eh
Zero-point correction 0.228075 Eh
Thermal correction to Energy 0.248944 Eh
Thermal correction to Enthalpy 0.249889 Eh
Thermal correction to Gibbs Free Energy 0.176041 Eh
Sum of electronic and zero-point Energies -2465.494811 Eh
Sum of electronic and thermal Energies -2465.473942 Eh
Sum of electronic and thermal Enthalpies -2465.472997 Eh
Sum of electronic and thermal Free Energies -2465.546845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8132 -2.3604 5.4386 10.6218

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9351 -140.1704 -138.1955 -5.9156 -0.9660 12.1287

JOB |

Energies

Energy Value Units
SCF Done: -2465.72288583 Eh

Energy Value Units
HF -2465.7228858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8132 -2.3604 5.4386 10.6218

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9351 -140.1704 -138.1955 -5.9156 -0.9660 12.1287

JOB |

Energies

Energy Value Units
SCF Done: -2465.72288583 Eh

Energy Value Units
HF -2465.7228858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8132 -2.3604 5.4386 10.6218

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9351 -140.1704 -138.1955 -5.9156 -0.9660 12.1287

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2465.84657167 Eh

Energy Value Units
HF -2465.8465717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6194 -2.1595 5.1814 10.2861

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3862 -139.0633 -137.3615 -5.7186 -1.0587 11.8240

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