GENERAL INFO

Title: penthiopyrad_CONF48_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/250502
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: -1559.35158181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1513 -0.6927 -2.0160 3.8045

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0562 -145.1461 -152.7195 2.3917 20.7597 -3.7994

JOB |

Energies

Energy Value Units
SCF Done: -1559.35158181 Eh
Zero-point correction 0.346905 Eh
Thermal correction to Energy 0.371358 Eh
Thermal correction to Enthalpy 0.372302 Eh
Thermal correction to Gibbs Free Energy 0.290670 Eh
Sum of electronic and zero-point Energies -1559.004677 Eh
Sum of electronic and thermal Energies -1558.980224 Eh
Sum of electronic and thermal Enthalpies -1558.979280 Eh
Sum of electronic and thermal Free Energies -1559.060912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1513 -0.6927 -2.0160 3.8045

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0562 -145.1461 -152.7195 2.3917 20.7597 -3.7994

JOB |

Energies

Energy Value Units
SCF Done: -1559.35158181 Eh

Energy Value Units
HF -1559.3515818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1513 -0.6927 -2.0160 3.8045

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0562 -145.1461 -152.7195 2.3917 20.7597 -3.7994

JOB |

Energies

Energy Value Units
SCF Done: -1559.35158181 Eh

Energy Value Units
HF -1559.3515818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1513 -0.6927 -2.0160 3.8045

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0562 -145.1461 -152.7195 2.3917 20.7597 -3.7994

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1559.43807947 Eh

Energy Value Units
HF -1559.4380795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1367 -0.6753 -1.8928 3.7253

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2501 -144.6972 -152.0214 2.4775 20.0362 -3.7524

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