GENERAL INFO

Title: Imicyafos_CONF189_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388329
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H21N4O2PS
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: -1541.22749866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7065 7.2287 4.9360 9.1620

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4245 -144.2536 -136.3324 -23.7480 -24.4510 -21.3860

JOB |

Energies

Energy Value Units
SCF Done: -1541.22749866 Eh
Zero-point correction 0.329818 Eh
Thermal correction to Energy 0.352110 Eh
Thermal correction to Enthalpy 0.353055 Eh
Thermal correction to Gibbs Free Energy 0.276991 Eh
Sum of electronic and zero-point Energies -1540.897680 Eh
Sum of electronic and thermal Energies -1540.875388 Eh
Sum of electronic and thermal Enthalpies -1540.874444 Eh
Sum of electronic and thermal Free Energies -1540.950508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7065 7.2287 4.9359 9.1620

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4245 -144.2535 -136.3324 -23.7480 -24.4510 -21.3860

JOB |

Energies

Energy Value Units
SCF Done: -1541.22749866 Eh

Energy Value Units
HF -1541.2274987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7065 7.2287 4.9360 9.1620

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4245 -144.2536 -136.3324 -23.7480 -24.4510 -21.3860

JOB |

Energies

Energy Value Units
SCF Done: -1541.22749866 Eh

Energy Value Units
HF -1541.2274987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7065 7.2287 4.9360 9.1620

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4245 -144.2536 -136.3324 -23.7480 -24.4510 -21.3860

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1541.31792322 Eh

Energy Value Units
HF -1541.3179232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6368 7.0959 4.9555 9.0478

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5401 -143.4860 -135.7795 -23.7619 -24.2815 -21.4852

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