GENERAL INFO

Title: butamifos_CONF82_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378886
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

JOB |

Energies

Energy Value Units
SCF Done: -1658.32207629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5929 -0.5779 -0.2918 1.7194

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9935 -155.6778 -139.3532 -0.8148 0.4297 4.6764

JOB |

Energies

Energy Value Units
SCF Done: -1658.32207629 Eh
Zero-point correction 0.338760 Eh
Thermal correction to Energy 0.362638 Eh
Thermal correction to Enthalpy 0.363582 Eh
Thermal correction to Gibbs Free Energy 0.282104 Eh
Sum of electronic and zero-point Energies -1657.983317 Eh
Sum of electronic and thermal Energies -1657.959439 Eh
Sum of electronic and thermal Enthalpies -1657.958495 Eh
Sum of electronic and thermal Free Energies -1658.039972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5929 -0.5779 -0.2918 1.7194

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9935 -155.6778 -139.3532 -0.8149 0.4297 4.6764

JOB |

Energies

Energy Value Units
SCF Done: -1658.32207629 Eh

Energy Value Units
HF -1658.3220763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5929 -0.5779 -0.2918 1.7194

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9935 -155.6778 -139.3532 -0.8148 0.4297 4.6764

JOB |

Energies

Energy Value Units
SCF Done: -1658.32207629 Eh

Energy Value Units
HF -1658.3220763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5929 -0.5779 -0.2918 1.7194

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9935 -155.6778 -139.3532 -0.8148 0.4297 4.6764

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1658.41969795 Eh

Energy Value Units
HF -1658.419698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4980 -0.4624 -0.3763 1.6122

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1068 -155.0441 -138.5934 -0.6063 0.2936 4.6812

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