GENERAL INFO

Title: 12S_4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195374
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
0.0751 -0.3485 -0.1033 0.3712

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1361 -127.5898 -130.6064 -0.4599 -0.7969 0.9479

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0846 -0.3725 -0.0768 0.3896

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8499 -127.4996 -130.4747 -0.4884 -0.7082 1.0212

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