GENERAL INFO

Title: 000274754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H31NO4S
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: -1304.35011926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6770 1.3250 4.3080 5.2422

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6229 -133.5121 -144.9654 2.9991 -19.5716 1.7092

JOB |

Energies

Energy Value Units
SCF Done: -1304.35014712 Eh
Zero-point correction 0.438254 Eh
Thermal correction to Energy 0.465706 Eh
Thermal correction to Enthalpy 0.466650 Eh
Thermal correction to Gibbs Free Energy 0.376220 Eh
Sum of electronic and zero-point Energies -1303.911893 Eh
Sum of electronic and thermal Energies -1303.884441 Eh
Sum of electronic and thermal Enthalpies -1303.883497 Eh
Sum of electronic and thermal Free Energies -1303.973927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2031 0.2674 4.1416 5.2425

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0499 -136.8766 -136.2406 9.5357 15.9315 -4.3713

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