GENERAL INFO

Title: tolylfluanid_CONF24_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400497
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
4.6201 -1.8297 3.1475 5.8821

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9441 -145.8648 -137.2548 -0.4086 1.9708 9.6863

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 0.250227 Eh
Thermal correction to Gibbs Free Energy 0.176509 Eh
Sum of electronic and zero-point Energies -2465.479563 Eh
Sum of electronic and thermal Energies -2465.458603 Eh
Sum of electronic and thermal Enthalpies -2465.457659 Eh
Sum of electronic and thermal Free Energies -2465.531377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6201 -1.8297 3.1475 5.8821

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9441 -145.8648 -137.2548 -0.4086 1.9708 9.6863

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
4.6201 -1.8297 3.1475 5.8821

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9441 -145.8648 -137.2548 -0.4086 1.9708 9.6863

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
4.6201 -1.8297 3.1475 5.8821

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9441 -145.8648 -137.2548 -0.4086 1.9708 9.6863

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2465.83378894 Eh

Energy Value Units
HF -2465.8337889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4982 -1.7030 3.0743 5.7084

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4198 -144.5077 -136.6005 -0.3816 1.7603 9.2347

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