GENERAL INFO

Title: 000284318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19NO2S
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: -994.691797080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3723 1.5680 -0.7634 7.5758

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2494 -86.7120 -99.9915 7.6835 0.2579 0.4756

JOB |

Energies

Energy Value Units
SCF Done: -994.691757316 Eh
Zero-point correction 0.278760 Eh
Thermal correction to Energy 0.294433 Eh
Thermal correction to Enthalpy 0.295377 Eh
Thermal correction to Gibbs Free Energy 0.236600 Eh
Sum of electronic and zero-point Energies -994.412997 Eh
Sum of electronic and thermal Energies -994.397324 Eh
Sum of electronic and thermal Enthalpies -994.396380 Eh
Sum of electronic and thermal Free Energies -994.455158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4073 1.4406 -0.6698 7.5757

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5873 -86.4007 -99.9364 6.5447 0.8226 0.8656

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