GENERAL INFO

Title: 000257297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20N2O4S2
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: -1712.63725327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6559 2.2388 -0.9683 2.9482

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6322 -154.9346 -149.4347 -18.3471 -3.7886 8.0607

JOB |

Energies

Energy Value Units
SCF Done: -1712.63724449 Eh
Zero-point correction 0.322850 Eh
Thermal correction to Energy 0.346754 Eh
Thermal correction to Enthalpy 0.347698 Eh
Thermal correction to Gibbs Free Energy 0.265749 Eh
Sum of electronic and zero-point Energies -1712.314395 Eh
Sum of electronic and thermal Energies -1712.290490 Eh
Sum of electronic and thermal Enthalpies -1712.289546 Eh
Sum of electronic and thermal Free Energies -1712.371496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2014 -2.2807 -1.4288 2.9472

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4854 -148.0117 -149.8603 -22.0571 -3.2701 -3.2705

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