GENERAL INFO

Title: 000103045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 N 2 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: -1279.73853932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3564 0.6074 -3.1233 6.2302

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6314 -121.2371 -140.6885 2.7943 13.0541 5.9086

JOB |

Energies

Energy Value Units
SCF Done: -1279.73846551 Eh
Zero-point correction 0.362592 Eh
Thermal correction to Energy 0.386483 Eh
Thermal correction to Enthalpy 0.387427 Eh
Thermal correction to Gibbs Free Energy 0.307302 Eh
Sum of electronic and zero-point Energies -1279.375873 Eh
Sum of electronic and thermal Energies -1279.351983 Eh
Sum of electronic and thermal Enthalpies -1279.351039 Eh
Sum of electronic and thermal Free Energies -1279.431163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7944 0.6315 2.2011 6.2305

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1001 -119.8443 -138.1950 -7.4205 -9.8829 -1.3728

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