GENERAL INFO

Title: 000170473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -1329.80056687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3107 3.6257 1.8460 4.0805

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3325 -109.1997 -129.3241 -2.6537 4.5985 -6.6819

JOB |

Energies

Energy Value Units
SCF Done: -1329.80053505 Eh
Zero-point correction 0.230896 Eh
Thermal correction to Energy 0.251934 Eh
Thermal correction to Enthalpy 0.252878 Eh
Thermal correction to Gibbs Free Energy 0.178077 Eh
Sum of electronic and zero-point Energies -1329.569639 Eh
Sum of electronic and thermal Energies -1329.548601 Eh
Sum of electronic and thermal Enthalpies -1329.547657 Eh
Sum of electronic and thermal Free Energies -1329.622458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1308 3.0629 -2.6925 4.0802

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4749 -108.8040 -131.5385 -1.3940 0.8207 0.7801

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