GENERAL INFO

Title: 000257330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19NO3S
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: -1070.04251030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7093 -0.6034 0.5193 2.8238

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0482 -98.0095 -107.9586 1.2013 -6.4496 13.5183

JOB |

Energies

Energy Value Units
SCF Done: -1070.04248295 Eh
Zero-point correction 0.281769 Eh
Thermal correction to Energy 0.299796 Eh
Thermal correction to Enthalpy 0.300740 Eh
Thermal correction to Gibbs Free Energy 0.234578 Eh
Sum of electronic and zero-point Energies -1069.760714 Eh
Sum of electronic and thermal Energies -1069.742687 Eh
Sum of electronic and thermal Enthalpies -1069.741743 Eh
Sum of electronic and thermal Free Energies -1069.807905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2483 2.5273 -0.1672 2.8237

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4300 -99.1404 -105.9349 -4.9377 -13.5567 -4.9314

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