GENERAL INFO

Title: butamifos_CONF55_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378887
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: -1658.32074674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3549 1.3861 -1.4508 3.0939

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0406 -138.4388 -151.8608 -7.8837 9.1933 10.1133

JOB |

Energies

Energy Value Units
SCF Done: -1658.32074674 Eh
Zero-point correction 0.338785 Eh
Thermal correction to Energy 0.362601 Eh
Thermal correction to Enthalpy 0.363545 Eh
Thermal correction to Gibbs Free Energy 0.282162 Eh
Sum of electronic and zero-point Energies -1657.981962 Eh
Sum of electronic and thermal Energies -1657.958146 Eh
Sum of electronic and thermal Enthalpies -1657.957201 Eh
Sum of electronic and thermal Free Energies -1658.038585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3549 1.3861 -1.4508 3.0939

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0406 -138.4388 -151.8608 -7.8837 9.1933 10.1133

JOB |

Energies

Energy Value Units
SCF Done: -1658.32074674 Eh

Energy Value Units
HF -1658.3207467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3549 1.3861 -1.4508 3.0939

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0406 -138.4388 -151.8608 -7.8837 9.1933 10.1133

JOB |

Energies

Energy Value Units
SCF Done: -1658.32074674 Eh

Energy Value Units
HF -1658.3207467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3549 1.3861 -1.4508 3.0939

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0406 -138.4388 -151.8608 -7.8837 9.1933 10.1133

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1658.41830387 Eh

Energy Value Units
HF -1658.4183039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2148 1.2311 -1.3020 2.8489

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8089 -137.7866 -151.0437 -7.6950 9.2424 9.7371

Report data Creative Commons License
This HTML file Creative Commons License