GENERAL INFO

Title: Hexythiazox_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343122
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: -1779.22058480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4742 -1.3930 0.7658 1.6589

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6226 -144.8746 -166.5208 13.9150 -1.8229 -5.5912

JOB |

Energies

Energy Value Units
SCF Done: -1779.22058480 Eh
Zero-point correction 0.360990 Eh
Thermal correction to Energy 0.382271 Eh
Thermal correction to Enthalpy 0.383215 Eh
Thermal correction to Gibbs Free Energy 0.308176 Eh
Sum of electronic and zero-point Energies -1778.859594 Eh
Sum of electronic and thermal Energies -1778.838314 Eh
Sum of electronic and thermal Enthalpies -1778.837370 Eh
Sum of electronic and thermal Free Energies -1778.912408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4742 -1.3930 0.7658 1.6589

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6226 -144.8746 -166.5208 13.9150 -1.8229 -5.5912

JOB |

Energies

Energy Value Units
SCF Done: -1779.22058480 Eh

Energy Value Units
HF -1779.2205848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4742 -1.3930 0.7658 1.6589

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6226 -144.8746 -166.5208 13.9150 -1.8229 -5.5912

JOB |

Energies

Energy Value Units
SCF Done: -1779.22058480 Eh

Energy Value Units
HF -1779.2205848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4742 -1.3930 0.7658 1.6589

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6226 -144.8746 -166.5208 13.9150 -1.8229 -5.5912

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1779.29221703 Eh

Energy Value Units
HF -1779.292217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4651 -1.3736 0.6865 1.6045

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4764 -144.6914 -165.6782 13.6668 -1.7576 -5.3641

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