GENERAL INFO

Title: dithiopyr_CONF15_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/279082
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H16F5NO2S2
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2082.52597687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7519 4.8784 -1.4701 5.1502

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9908 -157.8111 -170.4494 -3.1927 15.7462 0.9498

JOB |

Energies

Energy Value Units
SCF Done: -2082.52597687 Eh
Zero-point correction 0.293093 Eh
Thermal correction to Energy 0.320144 Eh
Thermal correction to Enthalpy 0.321089 Eh
Thermal correction to Gibbs Free Energy 0.233303 Eh
Sum of electronic and zero-point Energies -2082.232884 Eh
Sum of electronic and thermal Energies -2082.205832 Eh
Sum of electronic and thermal Enthalpies -2082.204888 Eh
Sum of electronic and thermal Free Energies -2082.292673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7519 4.8784 -1.4701 5.1502

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9908 -157.8111 -170.4494 -3.1927 15.7462 0.9498

JOB |

Energies

Energy Value Units
SCF Done: -2082.52597687 Eh

Energy Value Units
HF -2082.5259769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7519 4.8784 -1.4701 5.1502

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9908 -157.8111 -170.4494 -3.1927 15.7461 0.9498

JOB |

Energies

Energy Value Units
SCF Done: -2082.52597687 Eh

Energy Value Units
HF -2082.5259769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7519 4.8784 -1.4701 5.1502

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9908 -157.8111 -170.4494 -3.1927 15.7462 0.9498

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2082.62166847 Eh

Energy Value Units
HF -2082.6216685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7672 4.7555 -1.4364 5.0266

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3343 -157.1815 -169.2870 -3.3085 15.8067 0.7984

Report data Creative Commons License
This HTML file Creative Commons License