GENERAL INFO

Title: 000274501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17NO2S
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: -1107.83706424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2434 1.2623 2.3095 2.6432

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9991 -108.7925 -107.6619 1.7551 6.5441 -5.6213

JOB |

Energies

Energy Value Units
SCF Done: -1107.83705528 Eh
Zero-point correction 0.278405 Eh
Thermal correction to Energy 0.294138 Eh
Thermal correction to Enthalpy 0.295082 Eh
Thermal correction to Gibbs Free Energy 0.231763 Eh
Sum of electronic and zero-point Energies -1107.558651 Eh
Sum of electronic and thermal Energies -1107.542917 Eh
Sum of electronic and thermal Enthalpies -1107.541973 Eh
Sum of electronic and thermal Free Energies -1107.605292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4295 0.2475 2.5969 2.6438

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4846 -104.5190 -112.5609 -2.1005 4.6929 -4.9482

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