GENERAL INFO

Title: dithiopyr_CONF16_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/279081
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: -2082.52587158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5888 6.2628 -1.4117 6.4468

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0287 -151.7251 -172.8176 -3.7322 -18.5513 5.0456

JOB |

Energies

Energy Value Units
SCF Done: -2082.52587158 Eh
Zero-point correction 0.293231 Eh
Thermal correction to Energy 0.320227 Eh
Thermal correction to Enthalpy 0.321171 Eh
Thermal correction to Gibbs Free Energy 0.233694 Eh
Sum of electronic and zero-point Energies -2082.232640 Eh
Sum of electronic and thermal Energies -2082.205645 Eh
Sum of electronic and thermal Enthalpies -2082.204700 Eh
Sum of electronic and thermal Free Energies -2082.292178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5888 6.2627 -1.4117 6.4468

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0287 -151.7251 -172.8176 -3.7322 -18.5513 5.0456

JOB |

Energies

Energy Value Units
SCF Done: -2082.52587158 Eh

Energy Value Units
HF -2082.5258716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5888 6.2627 -1.4117 6.4468

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0287 -151.7251 -172.8176 -3.7322 -18.5513 5.0456

JOB |

Energies

Energy Value Units
SCF Done: -2082.52587158 Eh

Energy Value Units
HF -2082.5258716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5888 6.2627 -1.4117 6.4468

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0287 -151.7251 -172.8176 -3.7322 -18.5513 5.0456

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2082.62135960 Eh

Energy Value Units
HF -2082.6213596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5882 6.1816 -1.3727 6.3594

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4033 -151.1940 -171.6149 -3.7736 -18.4961 4.9782

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