GENERAL INFO

Title: blasticidin-S_CONF112_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446258
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H27N8O5
Calculation type: Single point Structure
Method(s): - Grimme-D3

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1478.53803090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.6757 -4.9145 -0.1539 21.2523

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3846 -134.7591 -164.7475 0.8973 -47.1542 -1.2279

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