GENERAL INFO

Title: 000193875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 1 O 12 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: -2065.44066842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.5046 3.8604 -1.5987 12.2398

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2371 -163.9349 -166.1226 -1.6428 7.0839 -0.2841

JOB |

Energies

Energy Value Units
SCF Done: -2065.44074192 Eh
Zero-point correction 0.257796 Eh
Thermal correction to Energy 0.284222 Eh
Thermal correction to Enthalpy 0.285166 Eh
Thermal correction to Gibbs Free Energy 0.200850 Eh
Sum of electronic and zero-point Energies -2065.182946 Eh
Sum of electronic and thermal Energies -2065.156520 Eh
Sum of electronic and thermal Enthalpies -2065.155575 Eh
Sum of electronic and thermal Free Energies -2065.239892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.6392 -3.6903 0.8419 12.2392

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2787 -162.9288 -164.4771 -1.6569 -8.0658 -0.8010

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