GENERAL INFO

Title: butamifos_CONF520_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378877
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: -1658.33011680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7767 0.1770 -3.2998 5.8083

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0618 -162.9605 -137.3536 9.6760 6.3299 -9.7873

JOB |

Energies

Energy Value Units
SCF Done: -1658.33011680 Eh
Zero-point correction 0.336998 Eh
Thermal correction to Energy 0.361207 Eh
Thermal correction to Enthalpy 0.362151 Eh
Thermal correction to Gibbs Free Energy 0.280609 Eh
Sum of electronic and zero-point Energies -1657.993119 Eh
Sum of electronic and thermal Energies -1657.968910 Eh
Sum of electronic and thermal Enthalpies -1657.967966 Eh
Sum of electronic and thermal Free Energies -1658.049508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7767 0.1770 -3.2998 5.8083

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0618 -162.9605 -137.3536 9.6760 6.3299 -9.7873

JOB |

Energies

Energy Value Units
SCF Done: -1658.33011680 Eh

Energy Value Units
HF -1658.3301168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7767 0.1770 -3.2998 5.8083

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0618 -162.9605 -137.3536 9.6760 6.3299 -9.7873

JOB |

Energies

Energy Value Units
SCF Done: -1658.33011680 Eh

Energy Value Units
HF -1658.3301168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7767 0.1770 -3.2998 5.8083

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0618 -162.9605 -137.3536 9.6760 6.3299 -9.7873

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1658.42601750 Eh

Energy Value Units
HF -1658.4260175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5481 0.2646 -3.1440 5.5353

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9219 -162.4122 -136.6610 9.6694 6.2338 -9.8324

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