GENERAL INFO

Title: /AB-DB Sulfones - Dapsone 0 Sulfones - Dapsone 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500105
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C12H12N2O2S
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

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1122.63046548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -8.7831 -0.0000 8.7831

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7134 -122.5890 -94.8411 0.0000 -0.0001 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1122.63046548 Eh
Zero-point correction 0.224758 Eh
Thermal correction to Energy 0.240064 Eh
Thermal correction to Enthalpy 0.241008 Eh
Thermal correction to Gibbs Free Energy 0.180840 Eh
Sum of electronic and zero-point Energies -1122.405708 Eh
Sum of electronic and thermal Energies -1122.390401 Eh
Sum of electronic and thermal Enthalpies -1122.389457 Eh
Sum of electronic and thermal Free Energies -1122.449626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -8.7831 -0.0000 8.7831

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7134 -122.5890 -94.8411 0.0000 0.0000 -0.0000

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