GENERAL INFO

Title: 000226062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17NO4S2
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: -1579.65470202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3624 6.2898 -5.7369 8.8348

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4923 -125.7579 -124.8562 3.4625 -6.3697 -0.3415

JOB |

Energies

Energy Value Units
SCF Done: -1579.65467757 Eh
Zero-point correction 0.266023 Eh
Thermal correction to Energy 0.287559 Eh
Thermal correction to Enthalpy 0.288503 Eh
Thermal correction to Gibbs Free Energy 0.213689 Eh
Sum of electronic and zero-point Energies -1579.388655 Eh
Sum of electronic and thermal Energies -1579.367118 Eh
Sum of electronic and thermal Enthalpies -1579.366174 Eh
Sum of electronic and thermal Free Energies -1579.440988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8123 5.3236 -6.4660 8.8351

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8265 -125.4679 -126.4481 -6.3312 1.6943 -0.5078

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