GENERAL INFO

Title: Imicyafos_CONF388_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388328
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: -1541.22744950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4002 6.5511 6.3296 9.4203

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0004 -140.3997 -139.1435 -20.4884 -27.6667 -22.2018

JOB |

Energies

Energy Value Units
SCF Done: -1541.22744950 Eh
Zero-point correction 0.329678 Eh
Thermal correction to Energy 0.352165 Eh
Thermal correction to Enthalpy 0.353109 Eh
Thermal correction to Gibbs Free Energy 0.275549 Eh
Sum of electronic and zero-point Energies -1540.897771 Eh
Sum of electronic and thermal Energies -1540.875284 Eh
Sum of electronic and thermal Enthalpies -1540.874340 Eh
Sum of electronic and thermal Free Energies -1540.951900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4003 6.5511 6.3296 9.4203

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0004 -140.3997 -139.1435 -20.4884 -27.6666 -22.2018

JOB |

Energies

Energy Value Units
SCF Done: -1541.22744950 Eh

Energy Value Units
HF -1541.2274495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4002 6.5511 6.3296 9.4203

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0005 -140.3998 -139.1436 -20.4885 -27.6667 -22.2018

JOB |

Energies

Energy Value Units
SCF Done: -1541.22744950 Eh

Energy Value Units
HF -1541.2274495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4002 6.5511 6.3296 9.4203

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0005 -140.3998 -139.1436 -20.4885 -27.6667 -22.2018

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1541.31780915 Eh

Energy Value Units
HF -1541.3178091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3321 6.4364 6.3169 9.3151

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1475 -139.6338 -138.6396 -20.5316 -27.4390 -22.2230

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