GENERAL INFO

Title: 000217438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H23NO4S2
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: -1697.55880745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8948 -4.3657 -0.8657 7.3863

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.8500 -147.5239 -135.1084 12.3768 26.8453 -6.7347

JOB |

Energies

Energy Value Units
SCF Done: -1697.55876301 Eh
Zero-point correction 0.351547 Eh
Thermal correction to Energy 0.376789 Eh
Thermal correction to Enthalpy 0.377733 Eh
Thermal correction to Gibbs Free Energy 0.290701 Eh
Sum of electronic and zero-point Energies -1697.207216 Eh
Sum of electronic and thermal Energies -1697.181974 Eh
Sum of electronic and thermal Enthalpies -1697.181030 Eh
Sum of electronic and thermal Free Energies -1697.268062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0147 3.5092 2.4637 7.3865

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9231 -141.0146 -140.6546 3.1572 -26.0169 -8.5123

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