GENERAL INFO

Title: 000247209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17NO3S
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: -1144.74358459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4382 5.0352 0.9656 6.1730

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4763 -113.3323 -112.0809 -4.3983 -6.9278 -5.5622

JOB |

Energies

Energy Value Units
SCF Done: -1144.74352264 Eh
Zero-point correction 0.272750 Eh
Thermal correction to Energy 0.289978 Eh
Thermal correction to Enthalpy 0.290923 Eh
Thermal correction to Gibbs Free Energy 0.226953 Eh
Sum of electronic and zero-point Energies -1144.470772 Eh
Sum of electronic and thermal Energies -1144.453544 Eh
Sum of electronic and thermal Enthalpies -1144.452600 Eh
Sum of electronic and thermal Free Energies -1144.516570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9287 -2.6833 -4.7259 6.1735

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2836 -115.3149 -110.9936 -7.5656 1.4216 -5.5671

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