GENERAL INFO

Title: 000242268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15NO2S
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -1258.70655466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5424 6.5712 -1.1867 6.6995

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7556 -139.4688 -119.1351 13.9228 -3.0908 3.6967

JOB |

Energies

Energy Value Units
SCF Done: -1258.70648196 Eh
Zero-point correction 0.273346 Eh
Thermal correction to Energy 0.292058 Eh
Thermal correction to Enthalpy 0.293002 Eh
Thermal correction to Gibbs Free Energy 0.223278 Eh
Sum of electronic and zero-point Energies -1258.433136 Eh
Sum of electronic and thermal Energies -1258.414424 Eh
Sum of electronic and thermal Enthalpies -1258.413480 Eh
Sum of electronic and thermal Free Energies -1258.483204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3044 6.6558 0.7054 6.7000

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5383 -139.2959 -119.1548 -12.7048 -2.1038 -3.4690

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