GENERAL INFO

Title: 12S_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195377
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
0.1629 -0.3448 -0.0900 0.3918

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1182 -127.6132 -131.0110 -0.5317 -0.0749 0.9873

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1561 -0.3681 -0.0473 0.4026

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9100 -127.4517 -130.9446 -0.6101 0.0148 1.0472

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