GENERAL INFO

Title: butamifos_CONF199_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378888
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: -1658.32230145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2563 -0.4572 -0.2542 1.3609

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7158 -153.5805 -141.9466 -0.4665 0.1806 7.6078

JOB |

Energies

Energy Value Units
SCF Done: -1658.32230145 Eh
Zero-point correction 0.338882 Eh
Thermal correction to Energy 0.362692 Eh
Thermal correction to Enthalpy 0.363637 Eh
Thermal correction to Gibbs Free Energy 0.283393 Eh
Sum of electronic and zero-point Energies -1657.983419 Eh
Sum of electronic and thermal Energies -1657.959609 Eh
Sum of electronic and thermal Enthalpies -1657.958665 Eh
Sum of electronic and thermal Free Energies -1658.038909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2563 -0.4572 -0.2542 1.3608

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7158 -153.5805 -141.9466 -0.4665 0.1806 7.6078

JOB |

Energies

Energy Value Units
SCF Done: -1658.32230145 Eh

Energy Value Units
HF -1658.3223015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2563 -0.4572 -0.2542 1.3609

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7158 -153.5805 -141.9466 -0.4665 0.1806 7.6078

JOB |

Energies

Energy Value Units
SCF Done: -1658.32230145 Eh

Energy Value Units
HF -1658.3223015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2563 -0.4572 -0.2542 1.3609

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7158 -153.5805 -141.9466 -0.4665 0.1806 7.6078

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1658.41982995 Eh

Energy Value Units
HF -1658.4198299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1758 -0.3630 -0.3519 1.2798

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8754 -152.9378 -141.1995 -0.3435 0.0493 7.6374

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