GENERAL INFO

Title: 000214504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N2O6S
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: -1424.21136002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1283 3.3769 2.5022 4.2049

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8718 -129.9624 -133.2986 -22.6419 -8.5976 -1.3495

JOB |

Energies

Energy Value Units
SCF Done: -1424.21131882 Eh
Zero-point correction 0.275307 Eh
Thermal correction to Energy 0.297819 Eh
Thermal correction to Enthalpy 0.298764 Eh
Thermal correction to Gibbs Free Energy 0.217566 Eh
Sum of electronic and zero-point Energies -1423.936012 Eh
Sum of electronic and thermal Energies -1423.913499 Eh
Sum of electronic and thermal Enthalpies -1423.912555 Eh
Sum of electronic and thermal Free Energies -1423.993753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0756 2.2178 3.5714 4.2047

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5866 -127.4147 -133.2791 -16.4691 -16.1315 1.4169

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