GENERAL INFO

Title: /noDisp/complexes sin-smno3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Mn 1 O 3 S 1
Calculation type: Single point Structure
Method(s): RB3LYP

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -728.264584485 Eh

Energy Value Units
HF -728.2645845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0448 -0.0002 0.0000 0.0448

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8888 -53.3208 -53.3199 0.0002 0.0000 0.0001

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