GENERAL INFO

Title: Quinalphos_CONF62_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387863
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: -1541.42477671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1423 0.3313 -0.6998 1.3800

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3887 -112.8127 -137.3505 -4.9964 -2.9815 2.1858

JOB |

Energies

Energy Value Units
SCF Done: -1541.42477671 Eh
Zero-point correction 0.262735 Eh
Thermal correction to Energy 0.281601 Eh
Thermal correction to Enthalpy 0.282545 Eh
Thermal correction to Gibbs Free Energy 0.212642 Eh
Sum of electronic and zero-point Energies -1541.162041 Eh
Sum of electronic and thermal Energies -1541.143176 Eh
Sum of electronic and thermal Enthalpies -1541.142232 Eh
Sum of electronic and thermal Free Energies -1541.212135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1423 0.3313 -0.6998 1.3800

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3887 -112.8127 -137.3505 -4.9964 -2.9815 2.1858

JOB |

Energies

Energy Value Units
SCF Done: -1541.42477671 Eh

Energy Value Units
HF -1541.4247767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1423 0.3313 -0.6998 1.3800

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3887 -112.8127 -137.3505 -4.9964 -2.9815 2.1858

JOB |

Energies

Energy Value Units
SCF Done: -1541.42477671 Eh

Energy Value Units
HF -1541.4247767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1423 0.3313 -0.6998 1.3800

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3887 -112.8127 -137.3505 -4.9964 -2.9815 2.1858

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1541.51964876 Eh

Energy Value Units
HF -1541.5196488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2814 0.3306 -1.0411 1.6838

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9783 -112.6377 -136.3495 -4.8440 -3.5919 2.1596

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