GENERAL INFO

Title: Phoxim_CONF92_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387978
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: -1541.33996601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4715 6.2187 4.6431 8.5019

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1990 -131.2127 -125.0850 -6.6315 -1.3611 -11.2810

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Energies

Energy Value Units
SCF Done: -1541.33996601 Eh
Zero-point correction 0.259518 Eh
Thermal correction to Energy 0.279925 Eh
Thermal correction to Enthalpy 0.280869 Eh
Thermal correction to Gibbs Free Energy 0.207215 Eh
Sum of electronic and zero-point Energies -1541.080448 Eh
Sum of electronic and thermal Energies -1541.060041 Eh
Sum of electronic and thermal Enthalpies -1541.059097 Eh
Sum of electronic and thermal Free Energies -1541.132751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4715 6.2187 4.6431 8.5019

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1990 -131.2127 -125.0850 -6.6315 -1.3611 -11.2810

JOB |

Energies

Energy Value Units
SCF Done: -1541.33996601 Eh

Energy Value Units
HF -1541.339966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4715 6.2187 4.6431 8.5019

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1990 -131.2127 -125.0850 -6.6315 -1.3611 -11.2810

JOB |

Energies

Energy Value Units
SCF Done: -1541.33996601 Eh

Energy Value Units
HF -1541.339966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4715 6.2187 4.6431 8.5019

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1990 -131.2127 -125.0850 -6.6315 -1.3611 -11.2810

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1541.43299107 Eh

Energy Value Units
HF -1541.4329911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5652 6.3346 4.5330 8.5666

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9114 -130.8473 -124.4153 -6.4225 -1.3958 -11.0293

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