GENERAL INFO

Title: Phoxim_CONF83_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387979
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H15N2O3PS
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: -1541.33952370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8518 3.3456 -0.4925 4.4236

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1398 -118.8831 -137.6996 7.9176 4.7168 -9.8273

JOB |

Energies

Energy Value Units
SCF Done: -1541.33952370 Eh
Zero-point correction 0.259329 Eh
Thermal correction to Energy 0.279851 Eh
Thermal correction to Enthalpy 0.280795 Eh
Thermal correction to Gibbs Free Energy 0.206921 Eh
Sum of electronic and zero-point Energies -1541.080194 Eh
Sum of electronic and thermal Energies -1541.059672 Eh
Sum of electronic and thermal Enthalpies -1541.058728 Eh
Sum of electronic and thermal Free Energies -1541.132603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8518 3.3456 -0.4925 4.4236

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1397 -118.8831 -137.6996 7.9176 4.7168 -9.8273

JOB |

Energies

Energy Value Units
SCF Done: -1541.33952370 Eh

Energy Value Units
HF -1541.3395237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8518 3.3456 -0.4925 4.4236

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1398 -118.8831 -137.6996 7.9176 4.7168 -9.8273

JOB |

Energies

Energy Value Units
SCF Done: -1541.33952370 Eh

Energy Value Units
HF -1541.3395237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8518 3.3456 -0.4925 4.4236

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1398 -118.8831 -137.6996 7.9176 4.7168 -9.8273

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1541.43212676 Eh

Energy Value Units
HF -1541.4321268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7747 3.3280 -0.7597 4.3990

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0373 -119.1407 -136.6272 7.9699 5.4352 -9.7991

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