GENERAL INFO

Title: 000290009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182933
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: -1258.65570435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 10.0887 -1.9931 10.2837

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1223 -158.1378 -137.7923 0.0006 -0.0006 1.4746

JOB |

Energies

Energy Value Units
SCF Done: -1258.65569466 Eh
Zero-point correction 0.274243 Eh
Thermal correction to Energy 0.293158 Eh
Thermal correction to Enthalpy 0.294102 Eh
Thermal correction to Gibbs Free Energy 0.225876 Eh
Sum of electronic and zero-point Energies -1258.381452 Eh
Sum of electronic and thermal Energies -1258.362537 Eh
Sum of electronic and thermal Enthalpies -1258.361593 Eh
Sum of electronic and thermal Free Energies -1258.429819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -10.2551 0.7698 10.2840

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1253 -152.9229 -138.6018 0.0009 -0.0006 4.5961

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