GENERAL INFO

Title: 000254306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19NO7S2
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: -1768.41366753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8335 -1.8463 -0.3344 6.1279

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7384 -120.2357 -135.7753 15.1845 -11.1102 -6.3356

JOB |

Energies

Energy Value Units
SCF Done: -1768.41364896 Eh
Zero-point correction 0.295735 Eh
Thermal correction to Energy 0.320805 Eh
Thermal correction to Enthalpy 0.321749 Eh
Thermal correction to Gibbs Free Energy 0.235315 Eh
Sum of electronic and zero-point Energies -1768.117914 Eh
Sum of electronic and thermal Energies -1768.092844 Eh
Sum of electronic and thermal Enthalpies -1768.091900 Eh
Sum of electronic and thermal Free Energies -1768.178334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2271 0.5642 3.1468 6.1272

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7015 -112.9195 -138.3336 -12.5328 -1.5608 -2.9356

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