GENERAL INFO

Title: 000289344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183517
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: -1339.73895873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1930 -0.4013 -1.1831 1.2641

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2579 -128.5223 -142.8989 4.1519 -5.6502 2.3654

JOB |

Energies

Energy Value Units
SCF Done: -1339.73893409 Eh
Zero-point correction 0.375365 Eh
Thermal correction to Energy 0.399105 Eh
Thermal correction to Enthalpy 0.400049 Eh
Thermal correction to Gibbs Free Energy 0.314955 Eh
Sum of electronic and zero-point Energies -1339.363569 Eh
Sum of electronic and thermal Energies -1339.339829 Eh
Sum of electronic and thermal Enthalpies -1339.338885 Eh
Sum of electronic and thermal Free Energies -1339.423979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2130 0.5159 -1.1342 1.2641

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7211 -128.5793 -143.9790 3.0190 6.2063 -1.1990

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