GENERAL INFO

Title: benazolin_ethyl_CONF10_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378159
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: -1564.32801624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7158 5.0011 3.6575 7.2247

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8837 -123.6760 -106.7491 -5.0651 5.7881 0.7393

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Energies

Energy Value Units
SCF Done: -1564.32801624 Eh
Zero-point correction 0.196100 Eh
Thermal correction to Energy 0.211909 Eh
Thermal correction to Enthalpy 0.212853 Eh
Thermal correction to Gibbs Free Energy 0.150550 Eh
Sum of electronic and zero-point Energies -1564.131916 Eh
Sum of electronic and thermal Energies -1564.116107 Eh
Sum of electronic and thermal Enthalpies -1564.115163 Eh
Sum of electronic and thermal Free Energies -1564.177466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7158 5.0011 3.6575 7.2247

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8837 -123.6760 -106.7491 -5.0651 5.7881 0.7393

JOB |

Energies

Energy Value Units
SCF Done: -1564.32801624 Eh

Energy Value Units
HF -1564.3280162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7158 5.0011 3.6575 7.2247

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8837 -123.6760 -106.7491 -5.0651 5.7881 0.7393

JOB |

Energies

Energy Value Units
SCF Done: -1564.32801624 Eh

Energy Value Units
HF -1564.3280162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7158 5.0011 3.6575 7.2247

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8837 -123.6760 -106.7491 -5.0651 5.7881 0.7393

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1564.38993190 Eh

Energy Value Units
HF -1564.3899319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8186 4.9273 3.6694 7.2335

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8325 -123.2647 -106.3058 -4.8314 5.9497 0.5895

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