GENERAL INFO

Title: 000202387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 28 N 2 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: -1829.22867179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3892 -1.3137 0.3339 3.6502

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4008 -166.1064 -148.5895 -4.1001 -2.1252 -10.7085

JOB |

Energies

Energy Value Units
SCF Done: -1829.22856013 Eh
Zero-point correction 0.406559 Eh
Thermal correction to Energy 0.435119 Eh
Thermal correction to Enthalpy 0.436064 Eh
Thermal correction to Gibbs Free Energy 0.344461 Eh
Sum of electronic and zero-point Energies -1828.822001 Eh
Sum of electronic and thermal Energies -1828.793441 Eh
Sum of electronic and thermal Enthalpies -1828.792496 Eh
Sum of electronic and thermal Free Energies -1828.884099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6366 0.0423 0.3097 3.6500

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9331 -166.1922 -147.8364 5.8467 -1.6282 10.1860

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