GENERAL INFO

Title: 000270261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N2O6S
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: -1347.15561186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8228 0.5734 -0.7233 7.8770

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7449 -135.6224 -125.9206 7.9843 -16.4847 -2.9815

JOB |

Energies

Energy Value Units
SCF Done: -1347.15556128 Eh
Zero-point correction 0.247110 Eh
Thermal correction to Energy 0.266325 Eh
Thermal correction to Enthalpy 0.267269 Eh
Thermal correction to Gibbs Free Energy 0.198396 Eh
Sum of electronic and zero-point Energies -1346.908452 Eh
Sum of electronic and thermal Energies -1346.889236 Eh
Sum of electronic and thermal Enthalpies -1346.888292 Eh
Sum of electronic and thermal Free Energies -1346.957165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8548 -0.5205 0.2790 7.8769

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5578 -126.4188 -136.4370 17.6675 -3.7806 0.2375

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