GENERAL INFO

Title: metosulam_CONF182_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431154
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H13Cl2N5O4S
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -2434.91272239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0110 13.3553 2.8614 15.3527

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9988 -166.3821 -170.6572 -3.1579 -11.9254 -12.3707

JOB |

Energies

Energy Value Units
SCF Done: -2434.91272239 Eh
Zero-point correction 0.274012 Eh
Thermal correction to Energy 0.298222 Eh
Thermal correction to Enthalpy 0.299166 Eh
Thermal correction to Gibbs Free Energy 0.218859 Eh
Sum of electronic and zero-point Energies -2434.638711 Eh
Sum of electronic and thermal Energies -2434.614500 Eh
Sum of electronic and thermal Enthalpies -2434.613556 Eh
Sum of electronic and thermal Free Energies -2434.693864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0110 13.3553 2.8614 15.3527

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9988 -166.3821 -170.6572 -3.1579 -11.9254 -12.3707

JOB |

Energies

Energy Value Units
SCF Done: -2434.91272239 Eh

Energy Value Units
HF -2434.9127224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0110 13.3553 2.8614 15.3527

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9988 -166.3821 -170.6572 -3.1579 -11.9254 -12.3707

JOB |

Energies

Energy Value Units
SCF Done: -2434.91272239 Eh

Energy Value Units
HF -2434.9127224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0110 13.3553 2.8614 15.3527

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9988 -166.3821 -170.6572 -3.1579 -11.9254 -12.3707

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2435.05652599 Eh

Energy Value Units
HF -2435.056526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8089 13.1267 2.7770 15.0460

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6359 -165.4038 -169.4925 -2.5776 -11.7736 -12.4053

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