GENERAL INFO

Title: Prothiofos_CONF224_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387917
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H15Cl2O2PS2
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: -2637.18019133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1904 -0.1595 -0.8924 2.3706

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6823 -131.1806 -150.1964 -1.1648 1.3414 3.1253

JOB |

Energies

Energy Value Units
SCF Done: -2637.18019133 Eh
Zero-point correction 0.246183 Eh
Thermal correction to Energy 0.267363 Eh
Thermal correction to Enthalpy 0.268307 Eh
Thermal correction to Gibbs Free Energy 0.191854 Eh
Sum of electronic and zero-point Energies -2636.934008 Eh
Sum of electronic and thermal Energies -2636.912828 Eh
Sum of electronic and thermal Enthalpies -2636.911884 Eh
Sum of electronic and thermal Free Energies -2636.988338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1904 -0.1595 -0.8924 2.3706

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6823 -131.1806 -150.1964 -1.1648 1.3413 3.1253

JOB |

Energies

Energy Value Units
SCF Done: -2637.18019133 Eh

Energy Value Units
HF -2637.1801913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1904 -0.1595 -0.8924 2.3706

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6823 -131.1806 -150.1964 -1.1648 1.3414 3.1253

JOB |

Energies

Energy Value Units
SCF Done: -2637.18019133 Eh

Energy Value Units
HF -2637.1801913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1904 -0.1595 -0.8924 2.3706

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6823 -131.1806 -150.1964 -1.1648 1.3414 3.1254

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2637.27152788 Eh

Energy Value Units
HF -2637.2715279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2539 -0.1159 -1.0281 2.4800

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2757 -131.0464 -148.9527 -1.1443 1.1408 2.7921

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