GENERAL INFO

Title: Cis start geometry for electric field calculation
Browse item: https://iochembd.chem.ku.dk:443/browse/handle/100/359
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: -1447.56313661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4180 -3.7230 0.6106 4.0304

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9128 -107.1842 -127.0887 -1.7473 7.5016 6.1249

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