GENERAL INFO

Title: 000106431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -1370.20312085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8849 0.1305 -2.5764 7.3523

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0501 -110.7540 -138.1874 26.8630 -4.0236 -2.6614

JOB |

Energies

Energy Value Units
SCF Done: -1370.20310220 Eh
Zero-point correction 0.282295 Eh
Thermal correction to Energy 0.303834 Eh
Thermal correction to Enthalpy 0.304778 Eh
Thermal correction to Gibbs Free Energy 0.231049 Eh
Sum of electronic and zero-point Energies -1369.920807 Eh
Sum of electronic and thermal Energies -1369.899268 Eh
Sum of electronic and thermal Enthalpies -1369.898324 Eh
Sum of electronic and thermal Free Energies -1369.972053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9513 0.5358 2.3322 7.3516

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4823 -107.9041 -137.6683 -24.4045 6.0101 -6.1227

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