GENERAL INFO

Title: dichlofluanid_CONF34_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400535
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H11Cl2FN2O2S2
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: -2426.37679537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4551 2.3708 3.3117 5.3409

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1009 -137.9909 -130.9376 -3.4744 -5.3062 -8.4903

JOB |

Energies

Energy Value Units
SCF Done: -2426.37679537 Eh
Zero-point correction 0.201198 Eh
Thermal correction to Energy 0.220241 Eh
Thermal correction to Enthalpy 0.221186 Eh
Thermal correction to Gibbs Free Energy 0.152475 Eh
Sum of electronic and zero-point Energies -2426.175597 Eh
Sum of electronic and thermal Energies -2426.156554 Eh
Sum of electronic and thermal Enthalpies -2426.155610 Eh
Sum of electronic and thermal Free Energies -2426.224320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4551 2.3708 3.3117 5.3409

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1010 -137.9909 -130.9376 -3.4744 -5.3062 -8.4903

JOB |

Energies

Energy Value Units
SCF Done: -2426.37679537 Eh

Energy Value Units
HF -2426.3767954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4551 2.3708 3.3117 5.3409

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1009 -137.9909 -130.9376 -3.4744 -5.3063 -8.4903

JOB |

Energies

Energy Value Units
SCF Done: -2426.37679537 Eh

Energy Value Units
HF -2426.3767954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4551 2.3708 3.3117 5.3409

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1009 -137.9909 -130.9376 -3.4744 -5.3063 -8.4903

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2426.50037244 Eh

Energy Value Units
HF -2426.5003724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3765 2.2275 3.2299 5.1764

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4743 -136.7445 -130.2473 -3.2426 -4.9344 -8.0990

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