GENERAL INFO

Title: 000286914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17NO5S
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: -1447.17996202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8452 -2.7703 -1.4706 3.2483

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3973 -155.4460 -147.9098 -0.3251 -6.4134 1.3741

JOB |

Energies

Energy Value Units
SCF Done: -1447.18002476 Eh
Zero-point correction 0.298538 Eh
Thermal correction to Energy 0.321778 Eh
Thermal correction to Enthalpy 0.322722 Eh
Thermal correction to Gibbs Free Energy 0.243140 Eh
Sum of electronic and zero-point Energies -1446.881487 Eh
Sum of electronic and thermal Energies -1446.858247 Eh
Sum of electronic and thermal Enthalpies -1446.857303 Eh
Sum of electronic and thermal Free Energies -1446.936885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5785 -0.4603 -3.1632 3.2484

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2868 -149.7604 -151.1072 5.6420 8.8779 3.5276

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