GENERAL INFO

Title: 000105519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86731
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: -1370.19586105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2957 10.2951 -5.5421 13.7815

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7540 -120.5957 -136.1080 10.8645 -6.0907 -5.7690

JOB |

Energies

Energy Value Units
SCF Done: -1370.19583588 Eh
Zero-point correction 0.282183 Eh
Thermal correction to Energy 0.304616 Eh
Thermal correction to Enthalpy 0.305560 Eh
Thermal correction to Gibbs Free Energy 0.229244 Eh
Sum of electronic and zero-point Energies -1369.913653 Eh
Sum of electronic and thermal Energies -1369.891220 Eh
Sum of electronic and thermal Enthalpies -1369.890276 Eh
Sum of electronic and thermal Free Energies -1369.966592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3680 10.9001 4.1016 13.7812

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1149 -118.3697 -136.7588 -8.3938 -5.7507 4.5802

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