GENERAL INFO

Title: tolylfluanid_CONF65_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/279956
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: -2465.70788564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6199 -1.8289 3.1483 5.8822

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9463 -145.8604 -137.2543 -0.4075 1.9706 9.6887

JOB |

Energies

Energy Value Units
SCF Done: -2465.70788564 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 0.176515 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 -2465.457660 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
4.6199 -1.8289 3.1483 5.8822

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9463 -145.8604 -137.2543 -0.4075 1.9706 9.6887

JOB |

Energies

Energy Value Units
SCF Done: -2465.70788564 Eh

Energy Value Units
HF -2465.7078856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6199 -1.8289 3.1483 5.8822

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9463 -145.8604 -137.2543 -0.4075 1.9706 9.6887

JOB |

Energies

Energy Value Units
SCF Done: -2465.70788564 Eh

Energy Value Units
HF -2465.7078856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6199 -1.8289 3.1483 5.8822

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9463 -145.8604 -137.2543 -0.4075 1.9706 9.6887

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2465.83378791 Eh

Energy Value Units
HF -2465.8337879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4981 -1.7022 3.0751 5.7085

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4219 -144.5034 -136.6000 -0.3804 1.7601 9.2370

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