GENERAL INFO

Title: 000256035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H33NO2S
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: -1231.39414515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6828 4.9282 -0.5479 6.8203

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.0359 -147.7660 -127.2199 -30.2233 5.9270 -2.3953

JOB |

Energies

Energy Value Units
SCF Done: -1231.39410384 Eh
Zero-point correction 0.468304 Eh
Thermal correction to Energy 0.493533 Eh
Thermal correction to Enthalpy 0.494477 Eh
Thermal correction to Gibbs Free Energy 0.408607 Eh
Sum of electronic and zero-point Energies -1230.925800 Eh
Sum of electronic and thermal Energies -1230.900571 Eh
Sum of electronic and thermal Enthalpies -1230.899627 Eh
Sum of electronic and thermal Free Energies -1230.985497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7526 -4.8186 0.8444 6.8205

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.9591 -146.2184 -126.9235 27.7123 -7.3779 -1.3877

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