GENERAL INFO

Title: Quinalphos_CONF58_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387864
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: -1541.42529449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6889 2.7635 4.2975 5.7736

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2615 -116.7963 -124.6825 -4.3604 -2.5802 -4.6615

JOB |

Energies

Energy Value Units
SCF Done: -1541.42529449 Eh
Zero-point correction 0.262760 Eh
Thermal correction to Energy 0.281496 Eh
Thermal correction to Enthalpy 0.282441 Eh
Thermal correction to Gibbs Free Energy 0.213886 Eh
Sum of electronic and zero-point Energies -1541.162535 Eh
Sum of electronic and thermal Energies -1541.143798 Eh
Sum of electronic and thermal Enthalpies -1541.142854 Eh
Sum of electronic and thermal Free Energies -1541.211408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6889 2.7635 4.2974 5.7736

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2615 -116.7963 -124.6825 -4.3604 -2.5802 -4.6615

JOB |

Energies

Energy Value Units
SCF Done: -1541.42529449 Eh

Energy Value Units
HF -1541.4252945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6889 2.7635 4.2975 5.7736

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2615 -116.7963 -124.6825 -4.3604 -2.5802 -4.6615

JOB |

Energies

Energy Value Units
SCF Done: -1541.42529449 Eh

Energy Value Units
HF -1541.4252945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6889 2.7635 4.2974 5.7736

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2615 -116.7963 -124.6825 -4.3604 -2.5802 -4.6615

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1541.51994843 Eh

Energy Value Units
HF -1541.5199484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7167 2.7785 4.1141 5.6592

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0658 -116.4208 -123.8379 -4.3706 -2.5169 -4.4077

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