GENERAL INFO

Title: 000107597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84894
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: -1329.77694562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8467 5.6484 0.3932 5.9556

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3786 -124.7520 -124.4468 1.8393 -3.6369 -3.0872

JOB |

Energies

Energy Value Units
SCF Done: -1329.77693333 Eh
Zero-point correction 0.230890 Eh
Thermal correction to Energy 0.250278 Eh
Thermal correction to Enthalpy 0.251222 Eh
Thermal correction to Gibbs Free Energy 0.180648 Eh
Sum of electronic and zero-point Energies -1329.546043 Eh
Sum of electronic and thermal Energies -1329.526656 Eh
Sum of electronic and thermal Enthalpies -1329.525711 Eh
Sum of electronic and thermal Free Energies -1329.596285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6553 5.4313 -1.7953 5.9551

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8980 -123.3800 -125.5940 -0.6635 -3.8724 2.2332

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