GENERAL INFO

Title: /noDisp/complexes sin-scnmno3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 Mn 1 N 1 O 3 S 1
Calculation type: Single point Structure
Method(s): RB3LYP

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -820.977143060 Eh

Energy Value Units
HF -820.9771431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0257 2.5081 0.0000 2.5082

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5779 -62.1446 -56.5262 5.9954 0.0000 0.0000

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