GENERAL INFO

Title: 000299234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188236
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: -1186.32371667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9192 -1.5706 -1.5751 2.4068

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8566 -124.0041 -118.3512 -1.0256 1.0416 -4.9424

JOB |

Energies

Energy Value Units
SCF Done: -1186.32353465 Eh
Zero-point correction 0.332237 Eh
Thermal correction to Energy 0.351558 Eh
Thermal correction to Enthalpy 0.352503 Eh
Thermal correction to Gibbs Free Energy 0.281863 Eh
Sum of electronic and zero-point Energies -1185.991298 Eh
Sum of electronic and thermal Energies -1185.971976 Eh
Sum of electronic and thermal Enthalpies -1185.971032 Eh
Sum of electronic and thermal Free Energies -1186.041672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7291 -2.2771 0.2841 2.4078

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0884 -125.6962 -116.8160 -1.1483 1.8338 4.2420

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