GENERAL INFO

Title: Imicyafos_CONF470_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388327
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: -1541.22780290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8493 0.6601 10.9851 11.3678

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0056 -113.5510 -146.5291 -15.5224 -28.9066 -14.5148

JOB |

Energies

Energy Value Units
SCF Done: -1541.22780290 Eh
Zero-point correction 0.329907 Eh
Thermal correction to Energy 0.352166 Eh
Thermal correction to Enthalpy 0.353110 Eh
Thermal correction to Gibbs Free Energy 0.276718 Eh
Sum of electronic and zero-point Energies -1540.897896 Eh
Sum of electronic and thermal Energies -1540.875637 Eh
Sum of electronic and thermal Enthalpies -1540.874692 Eh
Sum of electronic and thermal Free Energies -1540.951085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8493 0.6601 10.9851 11.3678

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0056 -113.5510 -146.5291 -15.5224 -28.9066 -14.5148

JOB |

Energies

Energy Value Units
SCF Done: -1541.22780290 Eh

Energy Value Units
HF -1541.2278029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8493 0.6601 10.9851 11.3678

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0056 -113.5510 -146.5291 -15.5224 -28.9066 -14.5148

JOB |

Energies

Energy Value Units
SCF Done: -1541.22780290 Eh

Energy Value Units
HF -1541.2278029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8493 0.6601 10.9851 11.3678

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0056 -113.5510 -146.5291 -15.5224 -28.9066 -14.5148

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1541.31845032 Eh

Energy Value Units
HF -1541.3184503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6628 0.7240 10.7822 11.1297

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3749 -113.3355 -145.8040 -15.4474 -29.1512 -14.3942

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