GENERAL INFO

Title: tolylfluanid_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/279960
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: -2465.70786775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6394 -1.1710 -2.4057 6.2419

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5042 -141.9960 -137.4044 2.6425 -1.0947 -6.8946

JOB |

Energies

Energy Value Units
SCF Done: -2465.70786775 Eh
Zero-point correction 0.228221 Eh
Thermal correction to Energy 0.249238 Eh
Thermal correction to Enthalpy 0.250182 Eh
Thermal correction to Gibbs Free Energy 0.175746 Eh
Sum of electronic and zero-point Energies -2465.479647 Eh
Sum of electronic and thermal Energies -2465.458630 Eh
Sum of electronic and thermal Enthalpies -2465.457686 Eh
Sum of electronic and thermal Free Energies -2465.532122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6394 -1.1710 -2.4057 6.2419

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5042 -141.9960 -137.4044 2.6425 -1.0947 -6.8946

JOB |

Energies

Energy Value Units
SCF Done: -2465.70786775 Eh

Energy Value Units
HF -2465.7078678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6394 -1.1710 -2.4057 6.2419

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5042 -141.9960 -137.4044 2.6425 -1.0947 -6.8946

JOB |

Energies

Energy Value Units
SCF Done: -2465.70786775 Eh

Energy Value Units
HF -2465.7078678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6394 -1.1710 -2.4057 6.2419

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5042 -141.9960 -137.4044 2.6425 -1.0947 -6.8946

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2465.83407142 Eh

Energy Value Units
HF -2465.8340714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5053 -1.0677 -2.2602 6.0462

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1284 -140.6888 -136.7064 2.5924 -1.1249 -6.7124

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