GENERAL INFO

Title: tolylfluanid_CONF25_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/279958
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

JOB |

Energies

Energy Value Units
SCF Done: -2465.70788565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6197 -1.8292 3.1479 5.8819

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9446 -145.8637 -137.2542 -0.4088 1.9706 9.6877

JOB |

Energies

Energy Value Units
SCF Done: -2465.70788565 Eh
Zero-point correction 0.228323 Eh
Thermal correction to Energy 0.249282 Eh
Thermal correction to Enthalpy 0.250226 Eh
Thermal correction to Gibbs Free Energy 0.176514 Eh
Sum of electronic and zero-point Energies -2465.479563 Eh
Sum of electronic and thermal Energies -2465.458604 Eh
Sum of electronic and thermal Enthalpies -2465.457659 Eh
Sum of electronic and thermal Free Energies -2465.531371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6197 -1.8292 3.1479 5.8819

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9446 -145.8637 -137.2542 -0.4088 1.9706 9.6877

JOB |

Energies

Energy Value Units
SCF Done: -2465.70788565 Eh

Energy Value Units
HF -2465.7078856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6197 -1.8292 3.1479 5.8819

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9446 -145.8637 -137.2542 -0.4088 1.9706 9.6877

JOB |

Energies

Energy Value Units
SCF Done: -2465.70788565 Eh

Energy Value Units
HF -2465.7078856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6197 -1.8292 3.1479 5.8819

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9446 -145.8637 -137.2542 -0.4088 1.9706 9.6877

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2465.83378957 Eh

Energy Value Units
HF -2465.8337896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4979 -1.7025 3.0748 5.7082

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4204 -144.5066 -136.6000 -0.3818 1.7602 9.2360

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