GENERAL INFO

Title: 000189347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 1 O 3 S 1
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: -1262.59960864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7579 7.0593 3.4190 7.8802

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5830 -134.0393 -125.2896 0.0778 -8.3343 -8.7527

JOB |

Energies

Energy Value Units
SCF Done: -1262.59959774 Eh
Zero-point correction 0.353978 Eh
Thermal correction to Energy 0.376639 Eh
Thermal correction to Enthalpy 0.377583 Eh
Thermal correction to Gibbs Free Energy 0.299109 Eh
Sum of electronic and zero-point Energies -1262.245620 Eh
Sum of electronic and thermal Energies -1262.222959 Eh
Sum of electronic and thermal Enthalpies -1262.222015 Eh
Sum of electronic and thermal Free Energies -1262.300488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2948 -5.5081 5.6276 7.8801

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8961 -129.0038 -132.8700 4.0773 5.1145 11.5238

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