GENERAL INFO

Title: /noDisp/complexes sin-tiofenozrome3_newfix
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/14984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 7 H 13 O 3 S 1 Zr 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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -945.434659880 Eh

Energy Value Units
HF -945.4346599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4907 -1.5443 0.0000 1.6203

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7377 -63.6516 -72.3132 -4.6150 0.0000 0.0000

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