GENERAL INFO

Title: 000209057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 23 N 1 O 3 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: -1508.23044136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0515 -1.3334 -0.4966 5.2481

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6773 -120.8688 -121.2601 10.9223 2.0608 -3.7780

JOB |

Energies

Energy Value Units
SCF Done: -1508.23039766 Eh
Zero-point correction 0.330917 Eh
Thermal correction to Energy 0.353623 Eh
Thermal correction to Enthalpy 0.354567 Eh
Thermal correction to Gibbs Free Energy 0.273157 Eh
Sum of electronic and zero-point Energies -1507.899481 Eh
Sum of electronic and thermal Energies -1507.876775 Eh
Sum of electronic and thermal Enthalpies -1507.875830 Eh
Sum of electronic and thermal Free Energies -1507.957241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0450 -0.2277 1.4275 5.2480

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6208 -117.9603 -124.3089 -3.5602 9.7448 -2.0726

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