GENERAL INFO

Title: penthiopyrad_CONF18_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423900
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: -1559.35388964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9264 0.0758 -2.1268 3.6184

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3265 -155.5296 -151.0697 -9.1716 -13.7221 -0.5028

JOB |

Energies

Energy Value Units
SCF Done: -1559.35388964 Eh
Zero-point correction 0.346763 Eh
Thermal correction to Energy 0.371432 Eh
Thermal correction to Enthalpy 0.372377 Eh
Thermal correction to Gibbs Free Energy 0.288360 Eh
Sum of electronic and zero-point Energies -1559.007126 Eh
Sum of electronic and thermal Energies -1558.982457 Eh
Sum of electronic and thermal Enthalpies -1558.981513 Eh
Sum of electronic and thermal Free Energies -1559.065530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9264 0.0758 -2.1268 3.6184

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3265 -155.5296 -151.0697 -9.1716 -13.7221 -0.5028

JOB |

Energies

Energy Value Units
SCF Done: -1559.35388964 Eh

Energy Value Units
HF -1559.3538896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9264 0.0758 -2.1268 3.6184

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3265 -155.5296 -151.0697 -9.1716 -13.7221 -0.5028

JOB |

Energies

Energy Value Units
SCF Done: -1559.35388964 Eh

Energy Value Units
HF -1559.3538896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9264 0.0758 -2.1268 3.6184

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3265 -155.5296 -151.0697 -9.1716 -13.7221 -0.5028

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1559.44022041 Eh

Energy Value Units
HF -1559.4402204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8808 0.1657 -2.0338 3.5302

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7307 -154.9414 -150.3850 -8.9221 -13.1867 -0.4984

Report data Creative Commons License
This HTML file Creative Commons License