GENERAL INFO

Title: metosulam_CONF210_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431146
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: -2434.91551592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0127 9.6429 6.4524 16.7010

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1793 -167.9287 -171.5929 23.9320 1.7655 -9.7534

JOB |

Energies

Energy Value Units
SCF Done: -2434.91551592 Eh
Zero-point correction 0.273581 Eh
Thermal correction to Energy 0.297838 Eh
Thermal correction to Enthalpy 0.298783 Eh
Thermal correction to Gibbs Free Energy 0.217660 Eh
Sum of electronic and zero-point Energies -2434.641935 Eh
Sum of electronic and thermal Energies -2434.617677 Eh
Sum of electronic and thermal Enthalpies -2434.616733 Eh
Sum of electronic and thermal Free Energies -2434.697856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0127 9.6429 6.4524 16.7010

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1793 -167.9287 -171.5929 23.9320 1.7655 -9.7534

JOB |

Energies

Energy Value Units
SCF Done: -2434.91551592 Eh

Energy Value Units
HF -2434.9155159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0127 9.6429 6.4524 16.7010

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1793 -167.9287 -171.5929 23.9320 1.7655 -9.7534

JOB |

Energies

Energy Value Units
SCF Done: -2434.91551592 Eh

Energy Value Units
HF -2434.9155159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0127 9.6429 6.4524 16.7010

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1793 -167.9287 -171.5929 23.9320 1.7655 -9.7534

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2435.05823888 Eh

Energy Value Units
HF -2435.0582389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8102 9.3248 6.4563 16.3742

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5547 -166.6644 -170.5071 23.2343 1.7977 -9.7844

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