GENERAL INFO

Title: INT1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19939
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: -3177.65954179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5278 -2.4542 0.5022 8.8881

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.5305 -362.3446 -394.7313 7.0890 29.3729 23.6683

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