GENERAL INFO

Title: penthiopyrad_CONF15_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423901
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: -1559.35388963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9259 0.0764 -2.1274 3.6184

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3281 -155.5319 -151.0665 -9.1669 -13.7262 -0.5033

JOB |

Energies

Energy Value Units
SCF Done: -1559.35388963 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 0.288365 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 -1559.065525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9259 0.0764 -2.1274 3.6184

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3281 -155.5319 -151.0665 -9.1669 -13.7262 -0.5033

JOB |

Energies

Energy Value Units
SCF Done: -1559.35388963 Eh

Energy Value Units
HF -1559.3538896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9259 0.0764 -2.1274 3.6184

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3281 -155.5319 -151.0665 -9.1669 -13.7262 -0.5033

JOB |

Energies

Energy Value Units
SCF Done: -1559.35388963 Eh

Energy Value Units
HF -1559.3538896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9259 0.0764 -2.1274 3.6184

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3281 -155.5319 -151.0665 -9.1669 -13.7262 -0.5033

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1559.44022006 Eh

Energy Value Units
HF -1559.4402201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8803 0.1662 -2.0345 3.5303

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7322 -154.9437 -150.3820 -8.9175 -13.1906 -0.4989

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