GENERAL INFO

Title: 000032286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 1 O 4 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: -1179.44599636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0363 3.8166 -4.5589 6.0353

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9256 -99.8523 -115.9033 -8.3124 6.2833 8.8457

JOB |

Energies

Energy Value Units
SCF Done: -1179.44602300 Eh
Zero-point correction 0.222632 Eh
Thermal correction to Energy 0.241167 Eh
Thermal correction to Enthalpy 0.242111 Eh
Thermal correction to Gibbs Free Energy 0.173551 Eh
Sum of electronic and zero-point Energies -1179.223391 Eh
Sum of electronic and thermal Energies -1179.204856 Eh
Sum of electronic and thermal Enthalpies -1179.203912 Eh
Sum of electronic and thermal Free Energies -1179.272472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9634 4.6746 3.2733 6.0350

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3580 -99.9533 -110.3224 10.3616 5.8197 -10.3187

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