GENERAL INFO

Title: 000229602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19NO2S
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: -1070.81990725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3544 3.5037 -0.4544 3.7838

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3302 -101.9870 -111.5148 4.3548 -4.7962 1.4069

JOB |

Energies

Energy Value Units
SCF Done: -1070.81993832 Eh
Zero-point correction 0.288340 Eh
Thermal correction to Energy 0.306662 Eh
Thermal correction to Enthalpy 0.307606 Eh
Thermal correction to Gibbs Free Energy 0.240830 Eh
Sum of electronic and zero-point Energies -1070.531598 Eh
Sum of electronic and thermal Energies -1070.513276 Eh
Sum of electronic and thermal Enthalpies -1070.512332 Eh
Sum of electronic and thermal Free Energies -1070.579108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5572 3.4006 -0.5702 3.7834

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3416 -103.3372 -111.8997 2.1485 -3.9829 1.4526

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