GENERAL INFO

Title: /noDisp/complexes sin-nhcoso3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 4 N 2 O 3 Os 1
Calculation type: Single point Structure
Method(s): RB3LYP

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -541.845118718 Eh

Energy Value Units
HF -541.8451187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.0032 0.0003 -0.0731 13.0034

Quadrupole moment

XX YY ZZ XY XZ YZ
-3.9498 -44.4721 -64.5512 0.0002 0.4757 -0.0001

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