GENERAL INFO

Title: Trans start geometry + energies and dipoles over electric field
Browse item: https://iochembd.chem.ku.dk:443/browse/handle/100/360
Program: Gaussian 16 ES64L-G16RevC.01
Author: Rask, Laust: Leitherer, Susanne
Formula: C14H14N2S2
Calculation type: Geometry optimization Minimum
Method(s): RCAM-B3LYP

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1447.58966683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7960 0.1013 -0.2900 2.8129

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5633 -127.6179 -101.7834 0.8934 5.1787 -0.3190

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