GENERAL INFO

Title: Tebupirimfos_CONF468_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387840
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: -1584.38409497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1651 1.0074 -5.9373 6.8033

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9593 -127.3285 -146.6988 2.6029 12.6963 -0.2986

JOB |

Energies

Energy Value Units
SCF Done: -1584.38409497 Eh
Zero-point correction 0.355364 Eh
Thermal correction to Energy 0.378625 Eh
Thermal correction to Enthalpy 0.379570 Eh
Thermal correction to Gibbs Free Energy 0.300615 Eh
Sum of electronic and zero-point Energies -1584.028731 Eh
Sum of electronic and thermal Energies -1584.005470 Eh
Sum of electronic and thermal Enthalpies -1584.004525 Eh
Sum of electronic and thermal Free Energies -1584.083480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1651 1.0074 -5.9373 6.8033

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9593 -127.3285 -146.6988 2.6029 12.6963 -0.2986

JOB |

Energies

Energy Value Units
SCF Done: -1584.38409497 Eh

Energy Value Units
HF -1584.384095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1651 1.0074 -5.9373 6.8033

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9593 -127.3284 -146.6988 2.6029 12.6963 -0.2986

JOB |

Energies

Energy Value Units
SCF Done: -1584.38409497 Eh

Energy Value Units
HF -1584.384095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1651 1.0074 -5.9373 6.8033

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9593 -127.3284 -146.6988 2.6029 12.6963 -0.2986

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1584.47919606 Eh

Energy Value Units
HF -1584.4791961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2500 1.1001 -5.9113 6.8349

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4444 -126.9089 -145.9607 2.2473 12.5940 -0.0277

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