GENERAL INFO

Title: benazolin_ethyl_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378160
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H10ClNO3S
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: -1564.32791515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0252 5.4982 -1.2672 5.7347

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9498 -122.2400 -116.1175 11.0820 3.4918 2.6781

JOB |

Energies

Energy Value Units
SCF Done: -1564.32791515 Eh
Zero-point correction 0.196212 Eh
Thermal correction to Energy 0.211912 Eh
Thermal correction to Enthalpy 0.212856 Eh
Thermal correction to Gibbs Free Energy 0.151173 Eh
Sum of electronic and zero-point Energies -1564.131703 Eh
Sum of electronic and thermal Energies -1564.116003 Eh
Sum of electronic and thermal Enthalpies -1564.115059 Eh
Sum of electronic and thermal Free Energies -1564.176742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0252 5.4982 -1.2672 5.7347

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9498 -122.2400 -116.1175 11.0820 3.4918 2.6781

JOB |

Energies

Energy Value Units
SCF Done: -1564.32791515 Eh

Energy Value Units
HF -1564.3279151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0252 5.4982 -1.2672 5.7347

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9499 -122.2399 -116.1175 11.0820 3.4918 2.6781

JOB |

Energies

Energy Value Units
SCF Done: -1564.32791515 Eh

Energy Value Units
HF -1564.3279151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0252 5.4982 -1.2672 5.7347

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9499 -122.2399 -116.1175 11.0820 3.4918 2.6781

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1564.38999986 Eh

Energy Value Units
HF -1564.3899999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9752 5.4247 -1.3304 5.6700

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7432 -121.8814 -115.5250 10.8192 3.6486 2.6243

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