GENERAL INFO

Title: 000043691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 27 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: -1773.97877683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0465 -7.6529 -1.4289 7.7853

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8172 -150.1470 -155.1862 -0.0501 -24.9126 -1.5500

JOB |

Energies

Energy Value Units
SCF Done: -1773.97867814 Eh
Zero-point correction 0.390769 Eh
Thermal correction to Energy 0.418419 Eh
Thermal correction to Enthalpy 0.419363 Eh
Thermal correction to Gibbs Free Energy 0.325461 Eh
Sum of electronic and zero-point Energies -1773.587910 Eh
Sum of electronic and thermal Energies -1773.560259 Eh
Sum of electronic and thermal Enthalpies -1773.559315 Eh
Sum of electronic and thermal Free Energies -1773.653217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0787 7.7707 0.4706 7.7854

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9249 -149.6683 -153.6241 3.2445 25.2625 -1.8168

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