GENERAL INFO

Title: butamifos_CONF110_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378890
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: -1658.32028312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0157 0.7164 -2.2237 3.0856

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6658 -133.8755 -155.8626 -3.8953 12.5291 3.7362

JOB |

Energies

Energy Value Units
SCF Done: -1658.32028312 Eh
Zero-point correction 0.338580 Eh
Thermal correction to Energy 0.362534 Eh
Thermal correction to Enthalpy 0.363478 Eh
Thermal correction to Gibbs Free Energy 0.280846 Eh
Sum of electronic and zero-point Energies -1657.981703 Eh
Sum of electronic and thermal Energies -1657.957749 Eh
Sum of electronic and thermal Enthalpies -1657.956805 Eh
Sum of electronic and thermal Free Energies -1658.039437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0157 0.7164 -2.2237 3.0856

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6658 -133.8755 -155.8626 -3.8953 12.5291 3.7362

JOB |

Energies

Energy Value Units
SCF Done: -1658.32028312 Eh

Energy Value Units
HF -1658.3202831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0157 0.7164 -2.2237 3.0856

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6658 -133.8755 -155.8626 -3.8953 12.5291 3.7362

JOB |

Energies

Energy Value Units
SCF Done: -1658.32028312 Eh

Energy Value Units
HF -1658.3202831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0157 0.7164 -2.2237 3.0856

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6658 -133.8755 -155.8626 -3.8953 12.5291 3.7362

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1658.41807788 Eh

Energy Value Units
HF -1658.4180779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8744 0.6149 -2.0071 2.8142

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4515 -133.4267 -154.8050 -3.7462 12.4222 3.5112

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