GENERAL INFO

Title: probenazole_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400662
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H9NO3S
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: -1065.24387249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4984 10.0577 -0.2159 10.6510

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4517 -100.4663 -101.9026 -18.0444 -0.5501 -0.9301

JOB |

Energies

Energy Value Units
SCF Done: -1065.24387249 Eh
Zero-point correction 0.175968 Eh
Thermal correction to Energy 0.189109 Eh
Thermal correction to Enthalpy 0.190053 Eh
Thermal correction to Gibbs Free Energy 0.135265 Eh
Sum of electronic and zero-point Energies -1065.067904 Eh
Sum of electronic and thermal Energies -1065.054763 Eh
Sum of electronic and thermal Enthalpies -1065.053819 Eh
Sum of electronic and thermal Free Energies -1065.108608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4984 10.0577 -0.2159 10.6510

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4517 -100.4663 -101.9026 -18.0444 -0.5501 -0.9301

JOB |

Energies

Energy Value Units
SCF Done: -1065.24387249 Eh

Energy Value Units
HF -1065.2438725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4984 10.0577 -0.2159 10.6510

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4517 -100.4663 -101.9026 -18.0444 -0.5501 -0.9301

JOB |

Energies

Energy Value Units
SCF Done: -1065.24387249 Eh

Energy Value Units
HF -1065.2438725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4984 10.0577 -0.2159 10.6510

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4517 -100.4663 -101.9026 -18.0444 -0.5501 -0.9301

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1065.34226882 Eh

Energy Value Units
HF -1065.3422688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5106 9.7587 -0.2252 10.3734

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4861 -99.4474 -100.8748 -17.2729 -0.5467 -0.9234

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