GENERAL INFO

Title: 000229611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H25NO2S
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: -1188.56555427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4610 -2.7680 1.9752 3.7010

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8276 -126.8208 -127.2570 -0.1244 4.3323 -4.2743

JOB |

Energies

Energy Value Units
SCF Done: -1188.56549769 Eh
Zero-point correction 0.372388 Eh
Thermal correction to Energy 0.394219 Eh
Thermal correction to Enthalpy 0.395163 Eh
Thermal correction to Gibbs Free Energy 0.317029 Eh
Sum of electronic and zero-point Energies -1188.193109 Eh
Sum of electronic and thermal Energies -1188.171279 Eh
Sum of electronic and thermal Enthalpies -1188.170335 Eh
Sum of electronic and thermal Free Energies -1188.248469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4588 -3.4012 0.0569 3.7013

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2911 -123.8051 -131.2153 -3.4332 2.9889 -1.5076

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