GENERAL INFO

Title: Pyraclofos_CONF273_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387902
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: -2079.65943492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0265 1.6130 -0.7611 2.6996

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4645 -150.6702 -153.5976 4.0291 -6.6356 -0.4584

JOB |

Energies

Energy Value Units
SCF Done: -2079.65943492 Eh
Zero-point correction 0.309501 Eh
Thermal correction to Energy 0.332665 Eh
Thermal correction to Enthalpy 0.333609 Eh
Thermal correction to Gibbs Free Energy 0.252359 Eh
Sum of electronic and zero-point Energies -2079.349934 Eh
Sum of electronic and thermal Energies -2079.326770 Eh
Sum of electronic and thermal Enthalpies -2079.325826 Eh
Sum of electronic and thermal Free Energies -2079.407076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0265 1.6130 -0.7611 2.6996

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4645 -150.6702 -153.5976 4.0291 -6.6355 -0.4584

JOB |

Energies

Energy Value Units
SCF Done: -2079.65943492 Eh

Energy Value Units
HF -2079.6594349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0265 1.6130 -0.7611 2.6996

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4645 -150.6702 -153.5976 4.0291 -6.6355 -0.4584

JOB |

Energies

Energy Value Units
SCF Done: -2079.65943492 Eh

Energy Value Units
HF -2079.6594349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0265 1.6130 -0.7611 2.6996

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4645 -150.6702 -153.5976 4.0291 -6.6355 -0.4584

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2079.76918834 Eh

Energy Value Units
HF -2079.7691883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1159 1.4342 -0.6302 2.6327

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0940 -149.6169 -152.8811 3.3627 -5.9899 -0.4721

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