GENERAL INFO

Title: 12S_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195376
Program: Gaussian 09 ES64L-G09RevD.01
Author: Laconsay, Croix
Formula:
Calculation type: Single point Structure
Method(s): RB3LYP

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1656 0.2973 -0.0207 0.3409

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9342 -128.3998 -130.5890 0.4783 -0.0471 0.8384

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1605 0.3228 -0.0395 0.3627

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7653 -128.2184 -130.4803 0.5222 -0.0682 0.8872

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