GENERAL INFO

Title: 000215575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21NO2S
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: -1186.31971017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5491 2.7108 -1.6627 3.2272

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6547 -119.5366 -121.4403 -1.2971 -10.5130 3.1644

JOB |

Energies

Energy Value Units
SCF Done: -1186.31959983 Eh
Zero-point correction 0.332825 Eh
Thermal correction to Energy 0.351192 Eh
Thermal correction to Enthalpy 0.352136 Eh
Thermal correction to Gibbs Free Energy 0.282030 Eh
Sum of electronic and zero-point Energies -1185.986775 Eh
Sum of electronic and thermal Energies -1185.968408 Eh
Sum of electronic and thermal Enthalpies -1185.967463 Eh
Sum of electronic and thermal Free Energies -1186.037570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3098 2.8814 1.4208 3.2276

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6269 -119.5192 -121.8302 0.9471 -9.9858 -3.6681

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