GENERAL INFO

Title: 000206590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H23NO2S3
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: -1869.33025073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0455 0.0990 -1.1175 1.1228

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9728 -144.9727 -137.3843 -1.5316 -10.1914 -0.5571

JOB |

Energies

Energy Value Units
SCF Done: -1869.33016765 Eh
Zero-point correction 0.332596 Eh
Thermal correction to Energy 0.355297 Eh
Thermal correction to Enthalpy 0.356241 Eh
Thermal correction to Gibbs Free Energy 0.276480 Eh
Sum of electronic and zero-point Energies -1868.997572 Eh
Sum of electronic and thermal Energies -1868.974871 Eh
Sum of electronic and thermal Enthalpies -1868.973927 Eh
Sum of electronic and thermal Free Energies -1869.053687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2829 -0.4778 -0.9768 1.1236

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4779 -131.9201 -139.8481 -12.0606 -4.2718 6.0525

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