GENERAL INFO

Title: 000257036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H21NO2S
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: -1072.20417091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8233 1.6224 -0.5017 3.2947

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6493 -109.8732 -107.6582 0.1703 3.8705 1.9336

JOB |

Energies

Energy Value Units
SCF Done: -1072.20416668 Eh
Zero-point correction 0.313113 Eh
Thermal correction to Energy 0.332134 Eh
Thermal correction to Enthalpy 0.333078 Eh
Thermal correction to Gibbs Free Energy 0.264350 Eh
Sum of electronic and zero-point Energies -1071.891054 Eh
Sum of electronic and thermal Energies -1071.872033 Eh
Sum of electronic and thermal Enthalpies -1071.871089 Eh
Sum of electronic and thermal Free Energies -1071.939817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7075 1.7608 0.6516 3.2947

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6237 -110.0252 -108.2409 0.0431 4.2980 -2.4591

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