GENERAL INFO

Title: 12S_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195375
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
0.2632 0.2973 0.0816 0.4053

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6491 -128.1248 -130.6502 0.4177 0.3596 -0.2905

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2607 0.3203 0.0814 0.4210

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3625 -127.8582 -130.6779 0.4909 0.4101 -0.2710

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