GENERAL INFO

Title: metosulam_CONF182_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431149
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: -2434.91565980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6928 14.0674 3.4111 16.3923

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0903 -166.6984 -170.3169 -3.5105 -13.6001 -12.7367

JOB |

Energies

Energy Value Units
SCF Done: -2434.91565980 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 -2434.616806 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
7.6928 14.0674 3.4111 16.3923

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0903 -166.6984 -170.3169 -3.5105 -13.6001 -12.7367

JOB |

Energies

Energy Value Units
SCF Done: -2434.91565980 Eh

Energy Value Units
HF -2434.9156598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6928 14.0674 3.4111 16.3923

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0903 -166.6984 -170.3169 -3.5105 -13.6001 -12.7367

JOB |

Energies

Energy Value Units
SCF Done: -2434.91565980 Eh

Energy Value Units
HF -2434.9156598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6928 14.0674 3.4111 16.3923

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0903 -166.6984 -170.3169 -3.5105 -13.6001 -12.7367

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2435.05853417 Eh

Energy Value Units
HF -2435.0585342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4756 13.8522 3.3130 16.0855

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6738 -165.6802 -169.1279 -2.8739 -13.4470 -12.7656

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