GENERAL INFO

Title: 000215587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H23NO2S
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: -1225.57802878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2546 1.1282 -0.9891 1.9559

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6920 -125.7798 -125.5809 7.1374 2.1419 2.4402

JOB |

Energies

Energy Value Units
SCF Done: -1225.57795447 Eh
Zero-point correction 0.360074 Eh
Thermal correction to Energy 0.380291 Eh
Thermal correction to Enthalpy 0.381236 Eh
Thermal correction to Gibbs Free Energy 0.305860 Eh
Sum of electronic and zero-point Energies -1225.217881 Eh
Sum of electronic and thermal Energies -1225.197663 Eh
Sum of electronic and thermal Enthalpies -1225.196719 Eh
Sum of electronic and thermal Free Energies -1225.272095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0093 0.4513 1.6132 1.9557

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6681 -124.9506 -129.0576 -4.0509 0.1363 -1.6455

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