GENERAL INFO

Title: Prothiofos_CONF634_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387915
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: -2637.18126699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0904 2.1120 1.7773 2.7618

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7088 -149.6733 -140.0670 11.0037 1.7794 -1.9646

JOB |

Energies

Energy Value Units
SCF Done: -2637.18126699 Eh
Zero-point correction 0.246666 Eh
Thermal correction to Energy 0.267486 Eh
Thermal correction to Enthalpy 0.268430 Eh
Thermal correction to Gibbs Free Energy 0.195065 Eh
Sum of electronic and zero-point Energies -2636.934601 Eh
Sum of electronic and thermal Energies -2636.913781 Eh
Sum of electronic and thermal Enthalpies -2636.912837 Eh
Sum of electronic and thermal Free Energies -2636.986202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0904 2.1120 1.7773 2.7618

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7088 -149.6733 -140.0670 11.0037 1.7794 -1.9646

JOB |

Energies

Energy Value Units
SCF Done: -2637.18126699 Eh

Energy Value Units
HF -2637.181267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0904 2.1120 1.7773 2.7618

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7088 -149.6733 -140.0670 11.0037 1.7794 -1.9646

JOB |

Energies

Energy Value Units
SCF Done: -2637.18126699 Eh

Energy Value Units
HF -2637.181267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0904 2.1120 1.7773 2.7618

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7088 -149.6733 -140.0670 11.0037 1.7794 -1.9646

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2637.27236870 Eh

Energy Value Units
HF -2637.2723687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0491 2.1705 1.6406 2.7213

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0115 -149.0625 -139.2014 10.9077 1.7260 -1.9358

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