GENERAL INFO

Title: 000066898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 N 1 O 3 S 1
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: -992.534273286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8294 -1.5891 0.8876 5.1610

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8844 -89.7830 -90.6350 -0.9342 -10.2839 2.8405

JOB |

Energies

Energy Value Units
SCF Done: -992.534189783 Eh
Zero-point correction 0.248864 Eh
Thermal correction to Energy 0.264605 Eh
Thermal correction to Enthalpy 0.265549 Eh
Thermal correction to Gibbs Free Energy 0.202370 Eh
Sum of electronic and zero-point Energies -992.285326 Eh
Sum of electronic and thermal Energies -992.269585 Eh
Sum of electronic and thermal Enthalpies -992.268641 Eh
Sum of electronic and thermal Free Energies -992.331820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8243 -1.0674 1.4909 5.1610

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3450 -87.6432 -92.6076 -5.3723 -8.0923 1.5374

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