GENERAL INFO

Title: 000292059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17NO3S
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: -1182.93886266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7024 -1.2597 -3.2298 3.5372

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8105 -93.2187 -123.9466 0.8495 3.9196 4.2423

JOB |

Energies

Energy Value Units
SCF Done: -1182.93890225 Eh
Zero-point correction 0.281318 Eh
Thermal correction to Energy 0.299108 Eh
Thermal correction to Enthalpy 0.300052 Eh
Thermal correction to Gibbs Free Energy 0.234984 Eh
Sum of electronic and zero-point Energies -1182.657584 Eh
Sum of electronic and thermal Energies -1182.639794 Eh
Sum of electronic and thermal Enthalpies -1182.638850 Eh
Sum of electronic and thermal Free Energies -1182.703918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3403 2.3579 -2.6138 3.5366

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3573 -93.2630 -123.2574 -2.5797 -4.5630 4.9258

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