GENERAL INFO

Title: 000218221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23NO2S
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: -1339.58808227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9897 4.9570 -1.7414 5.6181

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4198 -156.2310 -147.3941 6.1067 -2.5165 10.7002

JOB |

Energies

Energy Value Units
SCF Done: -1339.58796723 Eh
Zero-point correction 0.374858 Eh
Thermal correction to Energy 0.396805 Eh
Thermal correction to Enthalpy 0.397749 Eh
Thermal correction to Gibbs Free Energy 0.320234 Eh
Sum of electronic and zero-point Energies -1339.213110 Eh
Sum of electronic and thermal Energies -1339.191162 Eh
Sum of electronic and thermal Enthalpies -1339.190218 Eh
Sum of electronic and thermal Free Energies -1339.267733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2873 5.0723 -2.0447 5.6183

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9286 -151.7098 -147.3285 11.5299 -5.4828 8.8912

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