GENERAL INFO

Title: INT6
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19929
Program: Gaussian 09 EM64L-G09RevA.02
Author: Besora, Maria
Formula: C45H45N3O5S
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2680.39011836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0715 -3.0201 1.4899 3.5339

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.8237 -319.1521 -325.4423 -9.6921 -13.3851 -28.3275

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