GENERAL INFO

Title: 000243371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H21NO3S2
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: -1507.27393324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0665 -1.5664 -6.3073 6.5858

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6516 -110.5944 -121.3880 -7.7907 -6.1791 3.3960

JOB |

Energies

Energy Value Units
SCF Done: -1507.27395331 Eh
Zero-point correction 0.310558 Eh
Thermal correction to Energy 0.333092 Eh
Thermal correction to Enthalpy 0.334036 Eh
Thermal correction to Gibbs Free Energy 0.252874 Eh
Sum of electronic and zero-point Energies -1506.963395 Eh
Sum of electronic and thermal Energies -1506.940861 Eh
Sum of electronic and thermal Enthalpies -1506.939917 Eh
Sum of electronic and thermal Free Energies -1507.021079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5992 1.8391 6.2953 6.5857

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2541 -116.6249 -121.0271 5.3226 8.9679 1.1764

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