GENERAL INFO

Title: Hexythiazox_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343121
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H21ClN2O2S
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: -1779.22058474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4744 1.3940 0.7657 1.6597

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6208 -144.8760 -166.5202 13.9129 1.8186 5.5887

JOB |

Energies

Energy Value Units
SCF Done: -1779.22058474 Eh
Zero-point correction 0.360992 Eh
Thermal correction to Energy 0.382272 Eh
Thermal correction to Enthalpy 0.383217 Eh
Thermal correction to Gibbs Free Energy 0.308169 Eh
Sum of electronic and zero-point Energies -1778.859593 Eh
Sum of electronic and thermal Energies -1778.838312 Eh
Sum of electronic and thermal Enthalpies -1778.837368 Eh
Sum of electronic and thermal Free Energies -1778.912415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4744 1.3940 0.7657 1.6597

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6208 -144.8760 -166.5202 13.9129 1.8185 5.5887

JOB |

Energies

Energy Value Units
SCF Done: -1779.22058474 Eh

Energy Value Units
HF -1779.2205847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4744 1.3940 0.7657 1.6597

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6208 -144.8760 -166.5202 13.9129 1.8186 5.5887

JOB |

Energies

Energy Value Units
SCF Done: -1779.22058474 Eh

Energy Value Units
HF -1779.2205847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4744 1.3940 0.7657 1.6597

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6208 -144.8760 -166.5202 13.9129 1.8186 5.5887

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1779.29221741 Eh

Energy Value Units
HF -1779.2922174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4652 1.3745 0.6864 1.6052

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4748 -144.6927 -165.6776 13.6648 1.7535 5.3617

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