WebMO Job Summary

33: CS, Molecular Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) SP GFINPUT POP=FULL Geom=Connectivity
Stoichiometry CS
Symmetry C*V
Basis 6-31G(d)
RB3LYP Energy -436.209302857 Hartree
Dipole Moment 1.5192 Debye
Server localhost (16618)
CPU time 1.1 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.0000000 0.00000000000
b 24.1840878 0.80669433652
c 24.1840878 0.80669433652

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -88.92617 Ha
2 - 2 - -10.28674 Ha
3 - 2 - -7.99327 Ha
4 - 2 - -5.95342 Ha
5 - 2 - -5.95315 Ha
6 - 2 - -5.95315 Ha
7 - 2 - -0.8366 Ha
8 - 2 - -0.52188 Ha
9 - 2 - -0.35348 Ha
10 - 2 - -0.35348 Ha
11 - 2 - -0.31012 Ha
12 - 0 - -0.08275 Ha
13 - 0 - -0.08275 Ha
14 - 0 - 0.0854 Ha
15 - 0 - 0.26257 Ha
16 - 0 - 0.33262 Ha
17 - 0 - 0.33262 Ha
18 - 0 - 0.41217 Ha
19 - 0 - 0.51987 Ha
20 - 0 - 0.57947 Ha
21 - 0 - 0.57947 Ha
22 - 0 - 0.72261 Ha
23 - 0 - 0.72261 Ha
24 - 0 - 0.74157 Ha
25 - 0 - 0.74157 Ha
26 - 0 - 0.89209 Ha
27 - 0 - 1.14487 Ha
28 - 0 - 1.68009 Ha
29 - 0 - 1.68009 Ha
30 - 0 - 1.88444 Ha
31 - 0 - 1.88444 Ha
32 - 0 - 2.36787 Ha
33 - 0 - 3.87978 Ha
34 - 0 - 4.018 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Quote

WHAT THE SLIME CONTAINS, THE GLOWING REVEALS BY THE FLAME'S BRIGHT HUE WHEN YOU IGNITE IT. -- LEONARD THURNEYSSER, 1531-1596 DESCRIBING HIS FLAME PHOTOLYSIS ANALYTIC METHOD