GENERAL INFO

Title: Phosmet_CONF34_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388024
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: -1920.21657135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8194 -3.6628 3.8766 7.8936

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5035 -129.8832 -138.9987 12.6733 21.1494 9.9490

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Energies

Energy Value Units
SCF Done: -1920.21657135 Eh
Zero-point correction 0.224111 Eh
Thermal correction to Energy 0.243753 Eh
Thermal correction to Enthalpy 0.244698 Eh
Thermal correction to Gibbs Free Energy 0.174316 Eh
Sum of electronic and zero-point Energies -1919.992461 Eh
Sum of electronic and thermal Energies -1919.972818 Eh
Sum of electronic and thermal Enthalpies -1919.971874 Eh
Sum of electronic and thermal Free Energies -1920.042255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8194 -3.6628 3.8766 7.8936

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5035 -129.8832 -138.9987 12.6733 21.1494 9.9490

JOB |

Energies

Energy Value Units
SCF Done: -1920.21657135 Eh

Energy Value Units
HF -1920.2165714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8194 -3.6628 3.8766 7.8936

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5035 -129.8832 -138.9987 12.6733 21.1493 9.9490

JOB |

Energies

Energy Value Units
SCF Done: -1920.21657135 Eh

Energy Value Units
HF -1920.2165714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8194 -3.6628 3.8766 7.8936

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5035 -129.8832 -138.9987 12.6733 21.1493 9.9490

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1920.31044492 Eh

Energy Value Units
HF -1920.3104449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9370 -3.6091 3.8373 7.9372

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6488 -129.2677 -138.1879 12.5415 20.8478 9.7709

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