GENERAL INFO

Title: TS3noa_m06sp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19954
Program: Gaussian 09 EM64L-G09RevA.02
Author: Besora, Maria
Formula: C45H45N3O5S
Calculation type: Single point Structure
Method(s): RM062X

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent CycloHexanone
Eps= 15.619000
Eps(inf)= 2.104530

JOB |

Energies

Energy Value Units
SCF Done: -2679.58311480 Eh

Energy Value Units
HF -2679.5831148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3458 4.9974 3.7091 7.0658

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.3130 -315.2603 -310.1059 -29.1192 6.6064 10.4553

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