GENERAL INFO

Title: 000263624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H23NO2S
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: -1149.30038582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2960 -4.8046 2.2753 5.4718

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3562 -128.1224 -119.9156 1.0251 -1.9860 6.0655

JOB |

Energies

Energy Value Units
SCF Done: -1149.30028092 Eh
Zero-point correction 0.342973 Eh
Thermal correction to Energy 0.364245 Eh
Thermal correction to Enthalpy 0.365190 Eh
Thermal correction to Gibbs Free Energy 0.292695 Eh
Sum of electronic and zero-point Energies -1148.957308 Eh
Sum of electronic and thermal Energies -1148.936036 Eh
Sum of electronic and thermal Enthalpies -1148.935091 Eh
Sum of electronic and thermal Free Energies -1149.007586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5197 5.0565 -1.4335 5.4710

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8509 -129.6240 -117.8773 -0.8186 2.1401 4.0208

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