GENERAL INFO

Title: metosulam_CONF183_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431153
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: -2434.91272240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0124 13.3555 2.8615 15.3535

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0019 -166.3817 -170.6550 3.1579 11.9222 -12.3733

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Energies

Energy Value Units
SCF Done: -2434.91272240 Eh
Zero-point correction 0.274011 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 -2434.638712 Eh
Sum of electronic and thermal Energies -2434.614501 Eh
Sum of electronic and thermal Enthalpies -2434.613557 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
-7.0124 13.3555 2.8615 15.3535

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0019 -166.3817 -170.6550 3.1579 11.9222 -12.3733

JOB |

Energies

Energy Value Units
SCF Done: -2434.91272241 Eh

Energy Value Units
HF -2434.9127224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0124 13.3555 2.8615 15.3535

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0019 -166.3817 -170.6550 3.1579 11.9222 -12.3733

JOB |

Energies

Energy Value Units
SCF Done: -2434.91272240 Eh

Energy Value Units
HF -2434.9127224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0124 13.3555 2.8615 15.3535

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0019 -166.3817 -170.6550 3.1579 11.9222 -12.3733

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2435.05652538 Eh

Energy Value Units
HF -2435.0565254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8103 13.1269 2.7772 15.0468

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6387 -165.4034 -169.4904 2.5776 11.7705 -12.4078

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