GENERAL INFO

Title: Imicyafos_CONF696_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388325
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: -1541.22574663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0427 -5.8345 -9.3038 10.9820

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5108 -115.0626 -151.8118 -4.3599 36.6836 4.9051

JOB |

Energies

Energy Value Units
SCF Done: -1541.22574663 Eh
Zero-point correction 0.329427 Eh
Thermal correction to Energy 0.352139 Eh
Thermal correction to Enthalpy 0.353083 Eh
Thermal correction to Gibbs Free Energy 0.274462 Eh
Sum of electronic and zero-point Energies -1540.896319 Eh
Sum of electronic and thermal Energies -1540.873608 Eh
Sum of electronic and thermal Enthalpies -1540.872664 Eh
Sum of electronic and thermal Free Energies -1540.951284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0427 -5.8345 -9.3038 10.9820

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5108 -115.0626 -151.8118 -4.3599 36.6836 4.9051

JOB |

Energies

Energy Value Units
SCF Done: -1541.22574663 Eh

Energy Value Units
HF -1541.2257466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0427 -5.8345 -9.3038 10.9820

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5109 -115.0626 -151.8118 -4.3599 36.6836 4.9051

JOB |

Energies

Energy Value Units
SCF Done: -1541.22574663 Eh

Energy Value Units
HF -1541.2257466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0427 -5.8345 -9.3038 10.9820

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5109 -115.0626 -151.8118 -4.3599 36.6836 4.9051

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1541.31636613 Eh

Energy Value Units
HF -1541.3163661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1826 -5.6541 -9.1420 10.7507

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4531 -114.3910 -151.2609 -4.2331 36.5772 5.0754

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