GENERAL INFO

Title: 000262066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15NO3S
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: -1295.77168645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5450 4.3888 -2.0596 7.3655

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8029 -134.8808 -141.3790 -22.9671 -14.8106 2.8592

JOB |

Energies

Energy Value Units
SCF Done: -1295.77169928 Eh
Zero-point correction 0.269260 Eh
Thermal correction to Energy 0.290331 Eh
Thermal correction to Enthalpy 0.291275 Eh
Thermal correction to Gibbs Free Energy 0.215749 Eh
Sum of electronic and zero-point Energies -1295.502439 Eh
Sum of electronic and thermal Energies -1295.481368 Eh
Sum of electronic and thermal Enthalpies -1295.480424 Eh
Sum of electronic and thermal Free Energies -1295.555950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2911 4.3175 -2.7610 7.3661

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5542 -137.2084 -140.7721 -24.8753 -13.1013 2.6672

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