GENERAL INFO

Title: Tebupirimfos_CONF450_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387841
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H23N2O3PS
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1584.38375857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6702 2.4293 -5.6191 6.1583

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0088 -128.1480 -145.8464 -0.2942 -18.0590 3.5119

JOB |

Energies

Energy Value Units
SCF Done: -1584.38375857 Eh
Zero-point correction 0.355243 Eh
Thermal correction to Energy 0.378559 Eh
Thermal correction to Enthalpy 0.379503 Eh
Thermal correction to Gibbs Free Energy 0.300076 Eh
Sum of electronic and zero-point Energies -1584.028515 Eh
Sum of electronic and thermal Energies -1584.005200 Eh
Sum of electronic and thermal Enthalpies -1584.004256 Eh
Sum of electronic and thermal Free Energies -1584.083683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6702 2.4293 -5.6191 6.1583

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0088 -128.1480 -145.8464 -0.2942 -18.0590 3.5119

JOB |

Energies

Energy Value Units
SCF Done: -1584.38375857 Eh

Energy Value Units
HF -1584.3837586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6702 2.4293 -5.6191 6.1583

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0088 -128.1480 -145.8464 -0.2942 -18.0590 3.5119

JOB |

Energies

Energy Value Units
SCF Done: -1584.38375857 Eh

Energy Value Units
HF -1584.3837586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6702 2.4293 -5.6191 6.1583

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0088 -128.1480 -145.8464 -0.2942 -18.0590 3.5119

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1584.47876144 Eh

Energy Value Units
HF -1584.4787614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8059 2.2184 -5.6232 6.0984

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2178 -127.5714 -145.3644 -0.6520 -17.8537 3.3032

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