GENERAL INFO

Title: penthiopyrad_CONF23_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423898
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H20F3N3OS
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: -1559.35421293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5935 0.9098 -0.2410 3.7147

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1868 -153.1058 -154.0072 -12.1917 8.4463 1.8175

JOB |

Energies

Energy Value Units
SCF Done: -1559.35421293 Eh
Zero-point correction 0.346770 Eh
Thermal correction to Energy 0.371379 Eh
Thermal correction to Enthalpy 0.372323 Eh
Thermal correction to Gibbs Free Energy 0.289574 Eh
Sum of electronic and zero-point Energies -1559.007443 Eh
Sum of electronic and thermal Energies -1558.982834 Eh
Sum of electronic and thermal Enthalpies -1558.981890 Eh
Sum of electronic and thermal Free Energies -1559.064639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5935 0.9098 -0.2410 3.7147

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1868 -153.1058 -154.0072 -12.1917 8.4463 1.8175

JOB |

Energies

Energy Value Units
SCF Done: -1559.35421293 Eh

Energy Value Units
HF -1559.3542129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5935 0.9098 -0.2410 3.7147

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1868 -153.1058 -154.0072 -12.1917 8.4463 1.8175

JOB |

Energies

Energy Value Units
SCF Done: -1559.35421293 Eh

Energy Value Units
HF -1559.3542129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5935 0.9098 -0.2410 3.7147

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1868 -153.1058 -154.0072 -12.1917 8.4463 1.8175

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1559.44042204 Eh

Energy Value Units
HF -1559.440422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5275 0.7905 -0.1938 3.6201

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6737 -152.6281 -153.2252 -11.8218 8.0830 1.7776

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