GENERAL INFO

Title: Cyanophos_CONF15_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388610
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H10NO3PS
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: -1369.25449304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8045 1.0019 -6.4175 8.7109

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2659 -83.9779 -109.1782 0.1329 7.7912 4.5230

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Energies

Energy Value Units
SCF Done: -1369.25449304 Eh
Zero-point correction 0.181700 Eh
Thermal correction to Energy 0.197738 Eh
Thermal correction to Enthalpy 0.198683 Eh
Thermal correction to Gibbs Free Energy 0.135862 Eh
Sum of electronic and zero-point Energies -1369.072793 Eh
Sum of electronic and thermal Energies -1369.056755 Eh
Sum of electronic and thermal Enthalpies -1369.055811 Eh
Sum of electronic and thermal Free Energies -1369.118631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8045 1.0019 -6.4175 8.7109

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2659 -83.9779 -109.1781 0.1329 7.7912 4.5230

JOB |

Energies

Energy Value Units
SCF Done: -1369.25449304 Eh

Energy Value Units
HF -1369.254493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8045 1.0019 -6.4175 8.7109

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2659 -83.9779 -109.1782 0.1329 7.7912 4.5230

JOB |

Energies

Energy Value Units
SCF Done: -1369.25449304 Eh

Energy Value Units
HF -1369.254493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8045 1.0019 -6.4175 8.7109

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2659 -83.9779 -109.1782 0.1329 7.7912 4.5230

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1369.33820637 Eh

Energy Value Units
HF -1369.3382064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0324 1.1199 -6.4052 8.8697

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8281 -83.8814 -108.3897 -0.2963 7.6356 4.6216

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