GENERAL INFO

Title: Cyanophos_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388609
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: -1369.25311724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1984 -0.3722 -2.5402 7.6425

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4434 -80.6286 -112.4551 -3.3163 -3.3221 0.7309

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Energies

Energy Value Units
SCF Done: -1369.25311724 Eh
Zero-point correction 0.181543 Eh
Thermal correction to Energy 0.197669 Eh
Thermal correction to Enthalpy 0.198613 Eh
Thermal correction to Gibbs Free Energy 0.134581 Eh
Sum of electronic and zero-point Energies -1369.071575 Eh
Sum of electronic and thermal Energies -1369.055448 Eh
Sum of electronic and thermal Enthalpies -1369.054504 Eh
Sum of electronic and thermal Free Energies -1369.118537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1984 -0.3722 -2.5402 7.6425

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4434 -80.6286 -112.4551 -3.3163 -3.3221 0.7309

JOB |

Energies

Energy Value Units
SCF Done: -1369.25311724 Eh

Energy Value Units
HF -1369.2531172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1984 -0.3722 -2.5402 7.6425

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4434 -80.6286 -112.4551 -3.3163 -3.3221 0.7309

JOB |

Energies

Energy Value Units
SCF Done: -1369.25311724 Eh

Energy Value Units
HF -1369.2531172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1984 -0.3722 -2.5402 7.6425

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4434 -80.6286 -112.4551 -3.3163 -3.3221 0.7309

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1369.33669248 Eh

Energy Value Units
HF -1369.3366925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2936 -0.3273 -2.8431 7.8350

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6048 -80.6675 -111.4513 -3.4285 -2.8085 0.6594

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