GENERAL INFO

Title: INT2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19937
Program: Gaussian 09 EM64L-G09RevA.02
Author: Besora, Maria
Formula: C52H53N3O8S
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: -3177.67387630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8972 1.5589 3.0271 5.9646

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.5097 -366.8357 -382.7011 -5.8756 14.1005 21.7570

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