GENERAL INFO

Title: 000289342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H23NO2S
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: -1187.51144492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1195 -2.7796 -1.2758 3.2569

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3943 -119.4344 -122.8420 -8.1498 4.1182 1.9719

JOB |

Energies

Energy Value Units
SCF Done: -1187.51144866 Eh
Zero-point correction 0.350986 Eh
Thermal correction to Energy 0.373093 Eh
Thermal correction to Enthalpy 0.374037 Eh
Thermal correction to Gibbs Free Energy 0.296002 Eh
Sum of electronic and zero-point Energies -1187.160462 Eh
Sum of electronic and thermal Energies -1187.138356 Eh
Sum of electronic and thermal Enthalpies -1187.137412 Eh
Sum of electronic and thermal Free Energies -1187.215447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2915 1.8991 -1.3199 3.2557

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1648 -124.0435 -122.1573 -1.7193 -3.2844 -3.6900

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