GENERAL INFO

Title: 000210297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 27 N 1 O 4 S 2
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: -1661.89928852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3927 -2.2103 2.8254 4.9375

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0833 -134.3219 -141.5631 -21.5493 12.4698 4.4978

JOB |

Energies

Energy Value Units
SCF Done: -1661.89925146 Eh
Zero-point correction 0.392374 Eh
Thermal correction to Energy 0.417415 Eh
Thermal correction to Enthalpy 0.418359 Eh
Thermal correction to Gibbs Free Energy 0.331748 Eh
Sum of electronic and zero-point Energies -1661.506877 Eh
Sum of electronic and thermal Energies -1661.481837 Eh
Sum of electronic and thermal Enthalpies -1661.480893 Eh
Sum of electronic and thermal Free Energies -1661.567504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4959 -2.8341 2.0300 4.9370

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3732 -133.4752 -138.4664 -20.6469 4.9648 5.4236

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