GENERAL INFO

Title: Pyraclofos_CONF434_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387900
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: -2079.65959593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2437 1.6300 -0.4367 2.8075

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6055 -150.3327 -153.9229 4.1058 -5.5437 -0.4238

JOB |

Energies

Energy Value Units
SCF Done: -2079.65959593 Eh
Zero-point correction 0.309318 Eh
Thermal correction to Energy 0.332616 Eh
Thermal correction to Enthalpy 0.333560 Eh
Thermal correction to Gibbs Free Energy 0.251550 Eh
Sum of electronic and zero-point Energies -2079.350277 Eh
Sum of electronic and thermal Energies -2079.326980 Eh
Sum of electronic and thermal Enthalpies -2079.326036 Eh
Sum of electronic and thermal Free Energies -2079.408046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2437 1.6300 -0.4367 2.8075

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6055 -150.3327 -153.9229 4.1058 -5.5437 -0.4238

JOB |

Energies

Energy Value Units
SCF Done: -2079.65959593 Eh

Energy Value Units
HF -2079.6595959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2437 1.6300 -0.4367 2.8075

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6055 -150.3327 -153.9229 4.1058 -5.5437 -0.4238

JOB |

Energies

Energy Value Units
SCF Done: -2079.65959593 Eh

Energy Value Units
HF -2079.6595959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2437 1.6300 -0.4367 2.8075

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6055 -150.3327 -153.9229 4.1058 -5.5437 -0.4238

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2079.76924263 Eh

Energy Value Units
HF -2079.7692426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3306 1.4445 -0.3365 2.7625

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2612 -149.3166 -153.2323 3.4136 -5.0347 -0.3568

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