GENERAL INFO

Title: 000275350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192024
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: -1070.80191999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3269 -5.0808 -0.0269 5.0913

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9872 -122.1730 -103.9070 -6.3162 0.1205 -1.8037

JOB |

Energies

Energy Value Units
SCF Done: -1070.80187120 Eh
Zero-point correction 0.287621 Eh
Thermal correction to Energy 0.305057 Eh
Thermal correction to Enthalpy 0.306001 Eh
Thermal correction to Gibbs Free Energy 0.241683 Eh
Sum of electronic and zero-point Energies -1070.514250 Eh
Sum of electronic and thermal Energies -1070.496814 Eh
Sum of electronic and thermal Enthalpies -1070.495870 Eh
Sum of electronic and thermal Free Energies -1070.560188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3227 5.0470 -0.5872 5.0913

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1868 -119.1527 -103.6527 10.3712 -1.8310 0.0275

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