GENERAL INFO

Title: metosulam_CONF184_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431147
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2434.91565981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6929 14.0673 3.4112 16.3922

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0897 -166.6947 -170.3173 3.5092 13.6021 -12.7396

JOB |

Energies

Energy Value Units
SCF Done: -2434.91565981 Eh
Zero-point correction 0.273736 Eh
Thermal correction to Energy 0.297909 Eh
Thermal correction to Enthalpy 0.298853 Eh
Thermal correction to Gibbs Free Energy 0.218563 Eh
Sum of electronic and zero-point Energies -2434.641924 Eh
Sum of electronic and thermal Energies -2434.617751 Eh
Sum of electronic and thermal Enthalpies -2434.616807 Eh
Sum of electronic and thermal Free Energies -2434.697097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6929 14.0673 3.4112 16.3922

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0897 -166.6947 -170.3173 3.5092 13.6021 -12.7396

JOB |

Energies

Energy Value Units
SCF Done: -2434.91565981 Eh

Energy Value Units
HF -2434.9156598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6929 14.0673 3.4112 16.3922

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0897 -166.6947 -170.3173 3.5092 13.6021 -12.7396

JOB |

Energies

Energy Value Units
SCF Done: -2434.91565981 Eh

Energy Value Units
HF -2434.9156598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6929 14.0673 3.4112 16.3922

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0897 -166.6947 -170.3173 3.5092 13.6021 -12.7396

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2435.05853375 Eh

Energy Value Units
HF -2435.0585338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4757 13.8521 3.3131 16.0855

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6732 -165.6765 -169.1284 2.8725 13.4490 -12.7684

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