GENERAL INFO

Title: 000274067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO2S
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: -1108.87057697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5758 -1.0256 -2.1067 5.1408

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4526 -99.9396 -111.0230 7.9669 4.6044 -4.3594

JOB |

Energies

Energy Value Units
SCF Done: -1108.87054732 Eh
Zero-point correction 0.294165 Eh
Thermal correction to Energy 0.312680 Eh
Thermal correction to Enthalpy 0.313624 Eh
Thermal correction to Gibbs Free Energy 0.246765 Eh
Sum of electronic and zero-point Energies -1108.576383 Eh
Sum of electronic and thermal Energies -1108.557868 Eh
Sum of electronic and thermal Enthalpies -1108.556924 Eh
Sum of electronic and thermal Free Energies -1108.623782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5108 -1.6238 -1.8557 5.1407

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5899 -101.8966 -110.4870 8.5334 3.4163 -5.0757

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