GENERAL INFO

Title: 000005331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 1 O 10 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: -1953.17591245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3767 6.6036 2.4426 7.1742

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.3626 -148.2833 -141.9683 7.1699 5.9485 -0.1137

JOB |

Energies

Energy Value Units
SCF Done: -1953.17578172 Eh
Zero-point correction 0.258241 Eh
Thermal correction to Energy 0.281928 Eh
Thermal correction to Enthalpy 0.282872 Eh
Thermal correction to Gibbs Free Energy 0.204233 Eh
Sum of electronic and zero-point Energies -1952.917540 Eh
Sum of electronic and thermal Energies -1952.893854 Eh
Sum of electronic and thermal Enthalpies -1952.892910 Eh
Sum of electronic and thermal Free Energies -1952.971549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3137 6.8731 2.0344 7.1747

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3012 -150.6583 -141.6801 12.6031 4.6419 -0.0955

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