GENERAL INFO

Title: 000253895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO3S
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: -1183.98838531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8075 -4.8269 2.3684 6.0654

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3220 -126.6808 -115.3508 15.6311 -3.5998 8.2148

JOB |

Energies

Energy Value Units
SCF Done: -1183.98838311 Eh
Zero-point correction 0.300289 Eh
Thermal correction to Energy 0.319382 Eh
Thermal correction to Enthalpy 0.320326 Eh
Thermal correction to Gibbs Free Energy 0.248906 Eh
Sum of electronic and zero-point Energies -1183.688094 Eh
Sum of electronic and thermal Energies -1183.669001 Eh
Sum of electronic and thermal Enthalpies -1183.668057 Eh
Sum of electronic and thermal Free Energies -1183.739477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8047 -5.3188 -0.7962 6.0655

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9136 -129.6262 -111.5524 -16.6091 1.0565 -3.0960

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