GENERAL INFO

Title: Quinalphos_CONF66_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387861
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: -1541.42563022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3333 2.0111 5.1256 6.4364

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6174 -115.2405 -125.3930 -3.6039 -4.8820 -2.1514

JOB |

Energies

Energy Value Units
SCF Done: -1541.42563022 Eh
Zero-point correction 0.262552 Eh
Thermal correction to Energy 0.281504 Eh
Thermal correction to Enthalpy 0.282448 Eh
Thermal correction to Gibbs Free Energy 0.212592 Eh
Sum of electronic and zero-point Energies -1541.163078 Eh
Sum of electronic and thermal Energies -1541.144126 Eh
Sum of electronic and thermal Enthalpies -1541.143182 Eh
Sum of electronic and thermal Free Energies -1541.213038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3333 2.0111 5.1256 6.4364

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6174 -115.2405 -125.3930 -3.6039 -4.8820 -2.1514

JOB |

Energies

Energy Value Units
SCF Done: -1541.42563022 Eh

Energy Value Units
HF -1541.4256302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3333 2.0111 5.1256 6.4364

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6174 -115.2405 -125.3930 -3.6039 -4.8820 -2.1514

JOB |

Energies

Energy Value Units
SCF Done: -1541.42563022 Eh

Energy Value Units
HF -1541.4256302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3333 2.0111 5.1256 6.4364

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6174 -115.2405 -125.3930 -3.6039 -4.8820 -2.1514

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1541.52032836 Eh

Energy Value Units
HF -1541.5203284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3217 2.0561 4.9249 6.2862

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2867 -114.9719 -124.4434 -3.7022 -4.7014 -2.0203

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