GENERAL INFO

Title: Pyraclofos_CONF230_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387904
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: -2079.66033822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2040 -1.9506 0.1826 2.9489

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3278 -149.4013 -155.5907 -6.6789 3.4203 -0.3824

JOB |

Energies

Energy Value Units
SCF Done: -2079.66033822 Eh
Zero-point correction 0.309743 Eh
Thermal correction to Energy 0.332622 Eh
Thermal correction to Enthalpy 0.333566 Eh
Thermal correction to Gibbs Free Energy 0.254506 Eh
Sum of electronic and zero-point Energies -2079.350596 Eh
Sum of electronic and thermal Energies -2079.327717 Eh
Sum of electronic and thermal Enthalpies -2079.326772 Eh
Sum of electronic and thermal Free Energies -2079.405832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2040 -1.9506 0.1826 2.9489

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3277 -149.4013 -155.5907 -6.6789 3.4203 -0.3824

JOB |

Energies

Energy Value Units
SCF Done: -2079.66033822 Eh

Energy Value Units
HF -2079.6603382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2040 -1.9506 0.1826 2.9489

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3278 -149.4013 -155.5907 -6.6789 3.4203 -0.3824

JOB |

Energies

Energy Value Units
SCF Done: -2079.66033822 Eh

Energy Value Units
HF -2079.6603382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2040 -1.9506 0.1826 2.9489

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3278 -149.4013 -155.5907 -6.6789 3.4203 -0.3824

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2079.77015384 Eh

Energy Value Units
HF -2079.7701538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2821 -1.7250 0.1182 2.8631

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0750 -148.3966 -154.7810 -5.8288 3.0593 -0.3018

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