GENERAL INFO

Title: benazolin_ethyl_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378158
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: -1564.32793909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4328 5.3454 -1.2283 5.5018

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8980 -123.5243 -116.7755 -7.3935 -2.5590 1.6472

JOB |

Energies

Energy Value Units
SCF Done: -1564.32793909 Eh
Zero-point correction 0.196119 Eh
Thermal correction to Energy 0.211900 Eh
Thermal correction to Enthalpy 0.212844 Eh
Thermal correction to Gibbs Free Energy 0.150808 Eh
Sum of electronic and zero-point Energies -1564.131820 Eh
Sum of electronic and thermal Energies -1564.116039 Eh
Sum of electronic and thermal Enthalpies -1564.115095 Eh
Sum of electronic and thermal Free Energies -1564.177131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4328 5.3454 -1.2283 5.5018

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8980 -123.5243 -116.7755 -7.3935 -2.5590 1.6472

JOB |

Energies

Energy Value Units
SCF Done: -1564.32793909 Eh

Energy Value Units
HF -1564.3279391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4328 5.3454 -1.2283 5.5018

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8980 -123.5243 -116.7755 -7.3935 -2.5590 1.6472

JOB |

Energies

Energy Value Units
SCF Done: -1564.32793909 Eh

Energy Value Units
HF -1564.3279391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4328 5.3454 -1.2283 5.5018

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8980 -123.5243 -116.7755 -7.3935 -2.5590 1.6472

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1564.38999559 Eh

Energy Value Units
HF -1564.3899956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3973 5.2817 -1.2960 5.4529

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6997 -123.0902 -116.2194 -7.1229 -2.7229 1.5752

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