GENERAL INFO

Title: 000250966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H27NO2S
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: -1227.79955891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7303 -2.2603 -4.5066 5.0943

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1468 -127.1353 -138.6765 -10.1016 -4.7783 -4.3201

JOB |

Energies

Energy Value Units
SCF Done: -1227.79953929 Eh
Zero-point correction 0.399553 Eh
Thermal correction to Energy 0.423762 Eh
Thermal correction to Enthalpy 0.424706 Eh
Thermal correction to Gibbs Free Energy 0.342144 Eh
Sum of electronic and zero-point Energies -1227.399986 Eh
Sum of electronic and thermal Energies -1227.375777 Eh
Sum of electronic and thermal Enthalpies -1227.374833 Eh
Sum of electronic and thermal Free Energies -1227.457396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1344 2.3825 -3.9640 5.0936

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9683 -135.1403 -136.4552 2.1027 0.9386 6.8945

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