GENERAL INFO

Title: 000206254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H23NO3S
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: -1148.34088905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4995 -4.2167 -0.8924 4.5635

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8093 -119.3891 -111.2145 -2.1542 -0.4872 -7.6161

JOB |

Energies

Energy Value Units
SCF Done: -1148.34086595 Eh
Zero-point correction 0.340698 Eh
Thermal correction to Energy 0.359335 Eh
Thermal correction to Enthalpy 0.360279 Eh
Thermal correction to Gibbs Free Energy 0.294347 Eh
Sum of electronic and zero-point Energies -1148.000168 Eh
Sum of electronic and thermal Energies -1147.981531 Eh
Sum of electronic and thermal Enthalpies -1147.980587 Eh
Sum of electronic and thermal Free Energies -1148.046519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3928 -4.0544 1.5658 4.5639

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8408 -115.8271 -113.6322 1.6648 -0.5923 8.2258

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