GENERAL INFO

Title: Quinalphos_CONF64_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387862
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: -1541.42522304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9612 0.0760 -1.6795 4.3032

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5812 -107.6174 -129.0446 -0.1105 -3.7047 0.4990

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Energies

Energy Value Units
SCF Done: -1541.42522304 Eh
Zero-point correction 0.262491 Eh
Thermal correction to Energy 0.281393 Eh
Thermal correction to Enthalpy 0.282337 Eh
Thermal correction to Gibbs Free Energy 0.212666 Eh
Sum of electronic and zero-point Energies -1541.162732 Eh
Sum of electronic and thermal Energies -1541.143830 Eh
Sum of electronic and thermal Enthalpies -1541.142886 Eh
Sum of electronic and thermal Free Energies -1541.212557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9612 0.0760 -1.6795 4.3032

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5812 -107.6174 -129.0446 -0.1105 -3.7047 0.4990

JOB |

Energies

Energy Value Units
SCF Done: -1541.42522304 Eh

Energy Value Units
HF -1541.425223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9612 0.0760 -1.6795 4.3032

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5812 -107.6174 -129.0446 -0.1105 -3.7047 0.4990

JOB |

Energies

Energy Value Units
SCF Done: -1541.42522304 Eh

Energy Value Units
HF -1541.425223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9612 0.0760 -1.6795 4.3032

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5812 -107.6174 -129.0446 -0.1105 -3.7047 0.4990

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1541.52036257 Eh

Energy Value Units
HF -1541.5203626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9584 0.0811 -1.7141 4.3144

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1660 -107.7658 -127.6981 -0.1230 -3.5908 0.4624

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