GENERAL INFO

Title: Phosmet_CONF14_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388027
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H12NO4PS2
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: -1920.21787145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7200 -0.5585 -1.8372 6.9889

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9735 -134.2702 -137.1183 -18.6673 18.0747 -10.9147

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Energies

Energy Value Units
SCF Done: -1920.21787145 Eh
Zero-point correction 0.224550 Eh
Thermal correction to Energy 0.243973 Eh
Thermal correction to Enthalpy 0.244917 Eh
Thermal correction to Gibbs Free Energy 0.175482 Eh
Sum of electronic and zero-point Energies -1919.993322 Eh
Sum of electronic and thermal Energies -1919.973898 Eh
Sum of electronic and thermal Enthalpies -1919.972954 Eh
Sum of electronic and thermal Free Energies -1920.042389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7200 -0.5585 -1.8372 6.9889

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9735 -134.2702 -137.1183 -18.6673 18.0747 -10.9147

JOB |

Energies

Energy Value Units
SCF Done: -1920.21787145 Eh

Energy Value Units
HF -1920.2178714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7200 -0.5585 -1.8372 6.9889

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9735 -134.2702 -137.1183 -18.6673 18.0747 -10.9147

JOB |

Energies

Energy Value Units
SCF Done: -1920.21787145 Eh

Energy Value Units
HF -1920.2178714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7200 -0.5585 -1.8372 6.9889

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9735 -134.2702 -137.1183 -18.6673 18.0747 -10.9147

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1920.31262878 Eh

Energy Value Units
HF -1920.3126288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7622 -0.6107 -1.9512 7.0645

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0121 -133.2993 -136.4292 -18.4646 17.7030 -10.4591

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