GENERAL INFO

Title: 000049225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 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: -1240.71256365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8189 0.1585 2.0961 2.7797

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7463 -133.1934 -124.4268 -2.6511 -7.2530 -0.0651

JOB |

Energies

Energy Value Units
SCF Done: -1240.71246263 Eh
Zero-point correction 0.339205 Eh
Thermal correction to Energy 0.360431 Eh
Thermal correction to Enthalpy 0.361375 Eh
Thermal correction to Gibbs Free Energy 0.287949 Eh
Sum of electronic and zero-point Energies -1240.373257 Eh
Sum of electronic and thermal Energies -1240.352031 Eh
Sum of electronic and thermal Enthalpies -1240.351087 Eh
Sum of electronic and thermal Free Energies -1240.424513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8493 -0.2472 2.0600 2.7794

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0148 -133.6055 -124.7593 -0.4148 -6.5762 -1.3498

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