GENERAL INFO

Title: benazolin_ethyl_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378157
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: -1564.32793910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4337 5.3446 -1.2276 5.5009

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9018 -123.5233 -116.7753 7.3943 2.5589 1.6408

JOB |

Energies

Energy Value Units
SCF Done: -1564.32793910 Eh
Zero-point correction 0.196118 Eh
Thermal correction to Energy 0.211899 Eh
Thermal correction to Enthalpy 0.212843 Eh
Thermal correction to Gibbs Free Energy 0.150805 Eh
Sum of electronic and zero-point Energies -1564.131822 Eh
Sum of electronic and thermal Energies -1564.116041 Eh
Sum of electronic and thermal Enthalpies -1564.115096 Eh
Sum of electronic and thermal Free Energies -1564.177134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4337 5.3446 -1.2276 5.5008

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9018 -123.5233 -116.7753 7.3943 2.5589 1.6408

JOB |

Energies

Energy Value Units
SCF Done: -1564.32793910 Eh

Energy Value Units
HF -1564.3279391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4337 5.3446 -1.2276 5.5009

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9018 -123.5233 -116.7753 7.3943 2.5589 1.6408

JOB |

Energies

Energy Value Units
SCF Done: -1564.32793910 Eh

Energy Value Units
HF -1564.3279391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4337 5.3446 -1.2276 5.5009

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9018 -123.5233 -116.7753 7.3943 2.5589 1.6408

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1564.38999564 Eh

Energy Value Units
HF -1564.3899956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3982 5.2808 -1.2952 5.4519

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7035 -123.0891 -116.2193 7.1240 2.7227 1.5689

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