GENERAL INFO

Title: 000292594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N2O6S
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: -1386.20144503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4986 -4.4127 -1.2470 8.7895

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5079 -123.5929 -123.8692 -11.2703 -12.1474 -8.3844

JOB |

Energies

Energy Value Units
SCF Done: -1386.20143813 Eh
Zero-point correction 0.271826 Eh
Thermal correction to Energy 0.292129 Eh
Thermal correction to Enthalpy 0.293073 Eh
Thermal correction to Gibbs Free Energy 0.222456 Eh
Sum of electronic and zero-point Energies -1385.929612 Eh
Sum of electronic and thermal Energies -1385.909309 Eh
Sum of electronic and thermal Enthalpies -1385.908365 Eh
Sum of electronic and thermal Free Energies -1385.978982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6976 -2.3820 3.5121 8.7899

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1370 -127.9542 -117.9751 -14.3579 5.4222 5.7647

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