GENERAL INFO

Title: Pyraclofos_CONF250_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387903
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H18ClN2O3PS
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: -2079.66033819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2025 1.9503 -0.1848 2.9477

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3344 -149.3977 -155.5910 6.6768 -3.4295 -0.3830

JOB |

Energies

Energy Value Units
SCF Done: -2079.66033819 Eh
Zero-point correction 0.309743 Eh
Thermal correction to Energy 0.332620 Eh
Thermal correction to Enthalpy 0.333565 Eh
Thermal correction to Gibbs Free Energy 0.254518 Eh
Sum of electronic and zero-point Energies -2079.350595 Eh
Sum of electronic and thermal Energies -2079.327718 Eh
Sum of electronic and thermal Enthalpies -2079.326774 Eh
Sum of electronic and thermal Free Energies -2079.405820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2025 1.9503 -0.1848 2.9477

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3344 -149.3977 -155.5910 6.6768 -3.4295 -0.3830

JOB |

Energies

Energy Value Units
SCF Done: -2079.66033819 Eh

Energy Value Units
HF -2079.6603382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2025 1.9503 -0.1848 2.9477

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3344 -149.3977 -155.5910 6.6768 -3.4295 -0.3830

JOB |

Energies

Energy Value Units
SCF Done: -2079.66033819 Eh

Energy Value Units
HF -2079.6603382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2025 1.9503 -0.1848 2.9477

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3344 -149.3977 -155.5910 6.6768 -3.4295 -0.3830

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2079.77015081 Eh

Energy Value Units
HF -2079.7701508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2807 1.7247 -0.1202 2.8619

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0807 -148.3935 -154.7813 5.8268 -3.0680 -0.3028

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