GENERAL INFO

Title: Tebupirimfos_CONF172_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387842
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: -1584.38352699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0574 4.4031 -0.7306 5.4101

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3790 -135.2322 -145.6726 4.4338 -4.2022 5.2034

JOB |

Energies

Energy Value Units
SCF Done: -1584.38352699 Eh
Zero-point correction 0.355613 Eh
Thermal correction to Energy 0.378711 Eh
Thermal correction to Enthalpy 0.379655 Eh
Thermal correction to Gibbs Free Energy 0.301202 Eh
Sum of electronic and zero-point Energies -1584.027914 Eh
Sum of electronic and thermal Energies -1584.004816 Eh
Sum of electronic and thermal Enthalpies -1584.003872 Eh
Sum of electronic and thermal Free Energies -1584.082325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0574 4.4031 -0.7306 5.4101

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3790 -135.2322 -145.6726 4.4338 -4.2022 5.2034

JOB |

Energies

Energy Value Units
SCF Done: -1584.38352699 Eh

Energy Value Units
HF -1584.383527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0574 4.4031 -0.7306 5.4101

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3790 -135.2322 -145.6726 4.4338 -4.2022 5.2034

JOB |

Energies

Energy Value Units
SCF Done: -1584.38352699 Eh

Energy Value Units
HF -1584.383527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0574 4.4031 -0.7306 5.4101

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3790 -135.2322 -145.6726 4.4338 -4.2022 5.2034

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1584.47832982 Eh

Energy Value Units
HF -1584.4783298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0207 4.2380 -1.0643 5.3121

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8382 -134.5023 -144.7747 4.2526 -4.8453 5.4729

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