GENERAL INFO

Title: 000194512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 N 1 O 6 S 1
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: -1138.33281700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5017 -2.5904 1.4296 3.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8304 -96.6573 -84.9330 -3.2679 9.0665 -1.9453

JOB |

Energies

Energy Value Units
SCF Done: -1138.33282738 Eh
Zero-point correction 0.180803 Eh
Thermal correction to Energy 0.196073 Eh
Thermal correction to Enthalpy 0.197017 Eh
Thermal correction to Gibbs Free Energy 0.139597 Eh
Sum of electronic and zero-point Energies -1138.152024 Eh
Sum of electronic and thermal Energies -1138.136754 Eh
Sum of electronic and thermal Enthalpies -1138.135810 Eh
Sum of electronic and thermal Free Energies -1138.193230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5766 -2.6012 1.3815 3.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5089 -97.2681 -84.2676 -2.2223 8.8378 -1.8341

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