WebMO Job Summary
138611: C6H6ON2 Cs, Coordinate Scan - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT(AddRedundant) NOSYMMETRY Geom=Connectivity
Stoichiometry
C
6
H
6
N
2
O
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-416.986397714 Hartree
Dipole Moment
1.4834 Debye
Server
batch (141058)
CPU time
21006.5 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.8915287
0.12980742498
b
1.2318920
0.04109149404
c
0.9361612
0.03122697636
Partial Charges
Atom
Symbol
Charge
1
N
-0.759469
2
C
0.544766
3
C
0.072826
4
C
-0.009572
5
C
-0.143153
6
C
0.045899
7
N
-0.413388
8
C
-0.127032
9
H
0.181802
10
H
0.345101
11
H
0.339877
12
O
-0.504888
13
H
0.130658
14
H
0.149957
15
H
0.146617
Coordinate Scan
Coordinate
Energy
-175.00000
-416.9844
-170.0000
-416.98525
-165.00002
-416.98540
-159.9999
-416.9854
-154.99991
-416.98534
-149.9999
-416.9851
-144.99989
-416.98476
-139.99991
-416.98428
-134.9998
-416.9836
-129.99992
-416.98302
-124.9998
-416.9823
-119.99989
-416.98158
-114.99987
-416.98087
-109.9998
-416.9802
-104.99988
-416.97968
-99.99993
-416.9793
-94.99982
-416.97911
-89.99989
-416.97914
-84.99991
-416.9793
-79.99992
-416.97982
-74.99995
-416.9804
-69.99983
-416.98113
-64.99995
-416.98189
-59.99994
-416.9826
-54.99997
-416.98347
-50.00000
-416.9842
-45.00001
-416.98492
-40.00000
-416.98552
-35.00010
-416.9860
-30.00007
-416.98640
-25.00003
-416.9866
-20.00006
-416.98679
-14.99994
-416.98681
-9.99992
-416.9867
-4.99989
-416.98658
0.00000
-416.9862
0.00005
-416.98640
5.00007
-416.98658
10.00001
-416.9867
15.00010
-416.98682
20.00012
-416.98681
25.00013
-416.9866
30.00016
-416.98642
35.00013
-416.9860
40.00004
-416.98554
45.00000
-416.98494
50.00014
-416.9842
54.99987
-416.98348
60.00001
-416.9826
64.99999
-416.98189
69.99996
-416.98112
75.00015
-416.9804
79.99999
-416.97982
85.00010
-416.9793
90.00012
-416.97913
95.00010
-416.97910
100.00007
-416.9793
105.00008
-416.97968
110.00007
-416.9802
115.00004
-416.98086
120.00006
-416.98157
125.00007
-416.9823
130.00000
-416.98301
135.00001
-416.9836
140.00009
-416.98426
144.99992
-416.98473
149.99996
-416.9850
154.99998
-416.98532
159.99999
-416.9854
165.00005
-416.98539
170.00009
-416.98525
175.00009
-416.9850
180.0000
-416.98474
Animation speed
Loop
None
Loop
Cycle
Quote
THERE IS NO SUBJECT, HOWEVER COMPLEX, WHICH, IF STUDIED WITH PATIENCE AND INTELLIGIENCE WILL NOT BECOME MORE COMPLEX QUOTED BY D. GORDON ROHMAN