GENERAL INFO

Title: 000281460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15NO4S
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: -1218.73232814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5358 -0.2902 -3.5125 5.7441

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5088 -133.6994 -113.1388 32.5636 -2.1573 -3.9490

JOB |

Energies

Energy Value Units
SCF Done: -1218.73233703 Eh
Zero-point correction 0.253643 Eh
Thermal correction to Energy 0.271472 Eh
Thermal correction to Enthalpy 0.272416 Eh
Thermal correction to Gibbs Free Energy 0.203984 Eh
Sum of electronic and zero-point Energies -1218.478694 Eh
Sum of electronic and thermal Energies -1218.460865 Eh
Sum of electronic and thermal Enthalpies -1218.459921 Eh
Sum of electronic and thermal Free Energies -1218.528353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4943 1.0301 -3.4254 5.7440

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2495 -133.3039 -112.4517 32.6854 8.3550 -1.0535

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