GENERAL INFO

Title: 000043699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 29 N 1 O 6 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: -1813.23103074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3711 0.5301 0.6454 0.9139

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7251 -154.8643 -160.4384 73.0491 2.9188 1.2062

JOB |

Energies

Energy Value Units
SCF Done: -1813.23100427 Eh
Zero-point correction 0.419109 Eh
Thermal correction to Energy 0.449924 Eh
Thermal correction to Enthalpy 0.450868 Eh
Thermal correction to Gibbs Free Energy 0.346118 Eh
Sum of electronic and zero-point Energies -1812.811895 Eh
Sum of electronic and thermal Energies -1812.781080 Eh
Sum of electronic and thermal Enthalpies -1812.780136 Eh
Sum of electronic and thermal Free Energies -1812.884886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3679 -0.5022 -0.6691 0.9139

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5052 -154.1876 -160.2566 -72.9175 -6.2629 1.5644

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