WebMO Job Summary

557219: C9H9N3 N-benzyl triazole in water TS opt, Transition State Optimization & - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) SCRF=(PCM,Solvent=Water) Geom=Connectivity FREQ
Stoichiometry C9H9N3
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -512.45138504 Hartree
ZPE 0.161011 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -512.279469 Hartree
Enthalpy -512.278525 Hartree
Free Energy -512.329372 Hartree
Cv 40.797 cal/mol-K
Entropy 107.016 cal/mol-K
Dipole Moment 3.1278 Debye
Server batch (570282)
CPU time 27606.3 sec

Geometry Sequence Energies

Step Energy  
0 -512.481983343  
1 -512.506537252  
2 -512.482750315  
3 -512.464704873  
4 -512.452276940  
5 -512.445087534  
6 -512.444119023  
7 -512.447409985  
8 -512.449983679  
9 -512.450427823  
10 -512.450532959  
11 -512.449060976  
12 -512.450288603  
13 -512.449998836  
14 -512.450638812  
15 -512.450842207  
16 -512.450959050  
17 -512.451030675  
18 -512.451103370  
19 -512.451131373  
20 -512.451143584  
21 -512.451155992  
22 -512.451150516  
23 -512.451161318  
24 -512.451103397  
25 -512.450823743  
26 -512.451129189  
27 -512.451172029  
28 -512.451169409  
29 -512.451176362  
30 -512.450879081  
31 -512.451130532  
32 -512.450912728  
33 -512.450973348  
34 -512.451039802  
35 -512.451034052  
36 -512.451175248  
37 -512.451166126  
38 -512.451002508  
39 -512.451243360  
40 -512.451246302  
41 -512.451293763  
42 -512.451312320  
43 -512.451325304  
44 -512.451329614  
45 -512.451334992  
46 -512.451337084  
47 -512.451341178  
48 -512.451343160  
49 -512.451347843  
50 -512.451361445  
51 -512.451372212  
52 -512.451378584  
53 -512.451381731  
54 -512.451383307  
55 -512.451384234  
56 -512.451384365  
57 -512.451384510  
58 -512.451384626  
59 -512.451384874  
60 -512.451384943  
61 -512.451385040  
62 -512.451385040  
63 -512.451385040  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.88675 0.06293520566
b 0.54692 0.01824328749
c 0.51548 0.01719456198

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A -441.8320 124.6962
2 A 18.4557 0.4749
3 A 33.1514 0.1744
4 A 51.3509 0.6767
5 A 129.1487 6.8491
6 A 175.4066 6.0159
7 A 242.9905 0.6509
8 A 291.5751 5.5010
9 A 344.1138 3.3522
10 A 390.5374 2.1250
11 A 416.6332 0.3434
12 A 451.3541 3.0959
13 A 491.8542 4.6017
14 A 568.8571 2.3990
15 A 606.7806 60.9027
16 A 633.9702 0.6106
17 A 644.7045 9.9924
18 A 662.3980 156.3507
19 A 695.2173 81.0855
20 A 714.6770 54.9202
21 A 737.8681 77.3484
22 A 757.2090 43.2272
23 A 795.2891 11.1961
24 A 826.8052 6.1118
25 A 863.1664 0.0059
26 A 904.6546 6.2833
27 A 938.6175 2.5403
28 A 975.2596 0.0996
29 A 986.0045 14.3889
30 A 1004.9841 0.0454
31 A 1016.9679 0.9856
32 A 1055.7857 3.8663
33 A 1115.8331 11.7398
34 A 1188.2657 0.0594
35 A 1209.7648 0.9188
36 A 1226.4363 8.3101
37 A 1260.3903 12.2267
38 A 1333.7875 194.1842
39 A 1359.5700 14.5857
40 A 1372.8933 16.9804
41 A 1402.8667 17.7070
42 A 1499.3707 8.5820
43 A 1508.6889 19.6092
44 A 1544.5620 9.6387
45 A 1642.3640 1.2459
46 A 1660.4401 1.5748
47 A 1897.4784 142.2974
48 A 1971.7765 268.1390
49 A 3065.2934 56.2069
50 A 3120.6213 15.2026
51 A 3181.6235 10.4534
52 A 3183.7760 6.2320
53 A 3193.2875 15.0574
54 A 3201.5125 61.2181
55 A 3212.3803 26.7481
56 A 3411.8474 89.9531
57 A 3485.0827 4.6248
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

"TIGER, TIGER BURNING BRIGHT IN THE FOREST OF THE NIGHT. WHAT IMMORTAL HAND OR EYE CAN FRAME THY FEARFUL SYMMETRYE?" - WILLIAM BLAKE