GENERAL INFO

Title: 000298223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H25NO5S2
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: -1697.98385399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0204 2.4925 -1.7983 3.0736

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7829 -133.4528 -134.5904 -3.8985 -3.8507 10.9791

JOB |

Energies

Energy Value Units
SCF Done: -1697.98380198 Eh
Zero-point correction 0.369804 Eh
Thermal correction to Energy 0.396087 Eh
Thermal correction to Enthalpy 0.397031 Eh
Thermal correction to Gibbs Free Energy 0.310403 Eh
Sum of electronic and zero-point Energies -1697.613998 Eh
Sum of electronic and thermal Energies -1697.587715 Eh
Sum of electronic and thermal Enthalpies -1697.586771 Eh
Sum of electronic and thermal Free Energies -1697.673399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4512 2.7257 -1.3473 3.0738

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0056 -137.4211 -130.7473 -3.7006 -2.4765 11.3792

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