GENERAL INFO

Title: azido(methyl)_pyridine-N-oxide
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/96461
Program: TURBOMOLE 7.0
Author: Aragay, Gemma
Formula: C6H6N4O
Calculation type: Geometry optimization
Method(s): DFT (b-p, ri-j, gridsize:m3)

ATOM INFO

Atomic coordinates [Å] (optimized)

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO

Symmetry
Symmetry group of the molecule c1
Symmetry operators: c1(z)
Charge 0
Multiplicity 1

Bond distances

Atom1 Atom2 Distance
O1 N2 1.265115
N2 C10 1.389989
N2 C3 1.387739
C3 C5 1.390722
C3 H4 1.098473
C5 H6 1.100459
C5 C7 1.406842
C7 C12 1.511363
C7 C8 1.410171
C8 H9 1.103021
C8 C10 1.388814
C10 H11 1.098307
C12 N13 1.468054
C12 H15 1.117452
C12 H14 1.118743
N13 N16 1.232191
N16 N17 1.153303

JOB |

Electrostatic moments

Charge
0.000000

Dipole moment

NUC ELEC TOTAL
x 13.264056 -13.469053 -0.204997
y -24.942335 24.825651 -0.116684
z 10.429854 -11.523504 -1.093650
μ [Debye] 2.8437

Quadrupole moment

NUC ELEC TOTAL
xx 101.420767 -148.935683 -47.514915
yy 1212.688606 -1268.012510 -55.323904
zz 905.301266 -957.104384 -51.803118
xy -327.007717 328.699633 1.691916
xz -179.760644 183.193641 3.432997
yz 829.249999 -840.628224 -11.378225
1/3 trace -51.547313
Anisotropy 21.868210

Orbitals specifications

Serial 1
Label a
Occupied orbitals 39
Secondary orbitals 127
Number of basis functions 166

Frontier orbitals

All Homo/Lumo range:

Final results

Total energy b-p -526.0345526068 Eh
Empirical dispersive energy correction -0.027785093


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