GENERAL INFO

Title: butamifos_CONF298_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378879
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H21N2O4PS
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: -1658.33121927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0598 -0.1679 -0.2476 1.1012

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8374 -160.4477 -140.0363 -7.3530 3.5161 7.4226

JOB |

Energies

Energy Value Units
SCF Done: -1658.33121927 Eh
Zero-point correction 0.337308 Eh
Thermal correction to Energy 0.361334 Eh
Thermal correction to Enthalpy 0.362278 Eh
Thermal correction to Gibbs Free Energy 0.281252 Eh
Sum of electronic and zero-point Energies -1657.993912 Eh
Sum of electronic and thermal Energies -1657.969886 Eh
Sum of electronic and thermal Enthalpies -1657.968941 Eh
Sum of electronic and thermal Free Energies -1658.049968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0598 -0.1679 -0.2476 1.1012

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8374 -160.4477 -140.0363 -7.3530 3.5161 7.4226

JOB |

Energies

Energy Value Units
SCF Done: -1658.33121927 Eh

Energy Value Units
HF -1658.3312193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0598 -0.1679 -0.2476 1.1012

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8374 -160.4477 -140.0363 -7.3530 3.5161 7.4226

JOB |

Energies

Energy Value Units
SCF Done: -1658.33121927 Eh

Energy Value Units
HF -1658.3312193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0598 -0.1679 -0.2476 1.1012

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8374 -160.4477 -140.0363 -7.3530 3.5161 7.4226

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1658.42698296 Eh

Energy Value Units
HF -1658.426983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0264 -0.0483 -0.3540 1.0868

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3104 -160.1775 -139.1433 -7.1978 3.3872 7.5503

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