GENERAL INFO

Title: Pyraclofos_CONF386_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387901
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: -2079.66061599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3757 1.8758 -0.1053 3.0288

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6654 -148.9702 -156.0252 5.8566 -3.1707 -0.9125

JOB |

Energies

Energy Value Units
SCF Done: -2079.66061599 Eh
Zero-point correction 0.309577 Eh
Thermal correction to Energy 0.332576 Eh
Thermal correction to Enthalpy 0.333520 Eh
Thermal correction to Gibbs Free Energy 0.253901 Eh
Sum of electronic and zero-point Energies -2079.351039 Eh
Sum of electronic and thermal Energies -2079.328040 Eh
Sum of electronic and thermal Enthalpies -2079.327096 Eh
Sum of electronic and thermal Free Energies -2079.406715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3757 1.8758 -0.1053 3.0288

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6654 -148.9702 -156.0252 5.8566 -3.1707 -0.9125

JOB |

Energies

Energy Value Units
SCF Done: -2079.66061599 Eh

Energy Value Units
HF -2079.660616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3757 1.8758 -0.1053 3.0288

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6654 -148.9702 -156.0252 5.8566 -3.1707 -0.9125

JOB |

Energies

Energy Value Units
SCF Done: -2079.66061599 Eh

Energy Value Units
HF -2079.660616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3757 1.8758 -0.1053 3.0288

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6654 -148.9702 -156.0252 5.8566 -3.1707 -0.9125

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2079.77032397 Eh

Energy Value Units
HF -2079.770324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4537 1.6625 -0.0421 2.9641

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4070 -148.0218 -155.2275 5.0696 -2.8252 -0.7859

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