GENERAL INFO

Title: /AB-DB Phenicols - Tevenel 0 Phenicols - Tevenel 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500712
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C11H14Cl2N2O5S
Calculation type: Geometry optimization Minimum
Method(s): B3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2231.77735130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0796 -8.8365 0.3444 9.3641

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.8181 -134.9980 -137.8020 4.3928 -36.8266 3.9461

JOB |

Energies

Energy Value Units
SCF Done: -2231.77735130 Eh
Zero-point correction 0.258626 Eh
Thermal correction to Energy 0.280925 Eh
Thermal correction to Enthalpy 0.281869 Eh
Thermal correction to Gibbs Free Energy 0.202240 Eh
Sum of electronic and zero-point Energies -2231.518725 Eh
Sum of electronic and thermal Energies -2231.496426 Eh
Sum of electronic and thermal Enthalpies -2231.495482 Eh
Sum of electronic and thermal Free Energies -2231.575111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0796 -8.8365 0.3444 9.3641

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.8181 -134.9979 -137.8020 4.3929 -36.8266 3.9461

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