GENERAL INFO

Title: 000109883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 N 1 O 5 S 2
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: -1885.68652828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2326 -0.4232 2.1764 5.6830

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.9824 -172.0688 -158.5302 15.6517 14.8092 1.2292

JOB |

Energies

Energy Value Units
SCF Done: -1885.68648399 Eh
Zero-point correction 0.354635 Eh
Thermal correction to Energy 0.379700 Eh
Thermal correction to Enthalpy 0.380644 Eh
Thermal correction to Gibbs Free Energy 0.297060 Eh
Sum of electronic and zero-point Energies -1885.331849 Eh
Sum of electronic and thermal Energies -1885.306784 Eh
Sum of electronic and thermal Enthalpies -1885.305840 Eh
Sum of electronic and thermal Free Energies -1885.389424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2899 0.4250 2.0316 5.6825

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5384 -171.5065 -159.7213 19.8637 8.0979 5.0167

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