GENERAL INFO

Title: 000186782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13NO6S
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: -1329.88745685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3060 -2.8604 -1.7489 3.3666

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4581 -116.2401 -117.9693 -8.4320 0.7569 6.1225

JOB |

Energies

Energy Value Units
SCF Done: -1329.88742843 Eh
Zero-point correction 0.234953 Eh
Thermal correction to Energy 0.253356 Eh
Thermal correction to Enthalpy 0.254300 Eh
Thermal correction to Gibbs Free Energy 0.186317 Eh
Sum of electronic and zero-point Energies -1329.652475 Eh
Sum of electronic and thermal Energies -1329.634073 Eh
Sum of electronic and thermal Enthalpies -1329.633129 Eh
Sum of electronic and thermal Free Energies -1329.701112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7149 2.8535 1.6371 3.3665

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0485 -117.1002 -118.0053 4.7700 -1.4716 6.3264

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