GENERAL INFO

Title: Tebupirimfos_CONF471_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387838
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: -1584.38406859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1324 1.2636 -5.9959 6.8818

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8102 -127.5977 -146.7062 3.6124 12.4411 -0.2452

JOB |

Energies

Energy Value Units
SCF Done: -1584.38406859 Eh
Zero-point correction 0.355260 Eh
Thermal correction to Energy 0.378573 Eh
Thermal correction to Enthalpy 0.379517 Eh
Thermal correction to Gibbs Free Energy 0.299953 Eh
Sum of electronic and zero-point Energies -1584.028808 Eh
Sum of electronic and thermal Energies -1584.005496 Eh
Sum of electronic and thermal Enthalpies -1584.004552 Eh
Sum of electronic and thermal Free Energies -1584.084115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1324 1.2636 -5.9959 6.8818

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8102 -127.5977 -146.7062 3.6124 12.4411 -0.2452

JOB |

Energies

Energy Value Units
SCF Done: -1584.38406859 Eh

Energy Value Units
HF -1584.3840686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1324 1.2636 -5.9959 6.8818

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8102 -127.5977 -146.7062 3.6124 12.4411 -0.2452

JOB |

Energies

Energy Value Units
SCF Done: -1584.38406859 Eh

Energy Value Units
HF -1584.3840686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1324 1.2636 -5.9959 6.8818

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8102 -127.5977 -146.7062 3.6124 12.4411 -0.2452

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1584.47915764 Eh

Energy Value Units
HF -1584.4791576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2153 1.3546 -5.9700 6.9148

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3075 -127.1692 -145.9692 3.2503 12.3420 0.0247

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