GENERAL INFO

Title: Hexythiazox_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343123
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: -1779.22107178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5095 -1.1815 -1.0637 1.6694

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3691 -148.6676 -164.9206 -13.5040 -5.0753 8.0046

JOB |

Energies

Energy Value Units
SCF Done: -1779.22107178 Eh
Zero-point correction 0.360664 Eh
Thermal correction to Energy 0.382117 Eh
Thermal correction to Enthalpy 0.383061 Eh
Thermal correction to Gibbs Free Energy 0.306936 Eh
Sum of electronic and zero-point Energies -1778.860408 Eh
Sum of electronic and thermal Energies -1778.838955 Eh
Sum of electronic and thermal Enthalpies -1778.838011 Eh
Sum of electronic and thermal Free Energies -1778.914136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5095 -1.1815 -1.0637 1.6694

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3691 -148.6676 -164.9206 -13.5040 -5.0753 8.0046

JOB |

Energies

Energy Value Units
SCF Done: -1779.22107178 Eh

Energy Value Units
HF -1779.2210718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5095 -1.1815 -1.0637 1.6694

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3691 -148.6676 -164.9206 -13.5040 -5.0753 8.0046

JOB |

Energies

Energy Value Units
SCF Done: -1779.22107178 Eh

Energy Value Units
HF -1779.2210718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5095 -1.1815 -1.0637 1.6694

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3691 -148.6676 -164.9206 -13.5040 -5.0753 8.0046

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1779.29286861 Eh

Energy Value Units
HF -1779.2928686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4951 -1.1686 -0.9873 1.6080

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3011 -148.3742 -164.1173 -13.2982 -4.8775 7.6898

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