WebMO Job Summary

71024: C8H12N4, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C8H12N4
Symmetry C2H
Basis 6-31G(d)
RB3LYP Energy -531.007283678 Hartree
ZPE 0.194612 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -530.798660 Hartree
Enthalpy -530.797715 Hartree
Free Energy -530.852761 Hartree
Cv 49.948 cal/mol-K
Entropy 115.854 cal/mol-K
Dipole Moment 0.0000 Debye
Server chem344 (351545)
CPU time 785.9 sec

Geometry Sequence Energies

Step Energy  
0 -531.001802489  
1 -531.006961109  
2 -531.007255247  
3 -531.007279980  
4 -531.007282964  
5 -531.007283678  
6 -531.007283678  
7 -531.007283678  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.43679 0.04792615563
b 0.60099 0.02004686856
c 0.51982 0.01733932880

Partial Charges

Atom Symbol Charge
1 C 0.101225  
2 N -0.164370  
3 N -0.164370  
4 C 0.101225  
5 C 0.357425  
6 N -0.466981  
7 C -0.439772  
8 H 0.173432  
9 H 0.179794  
10 H 0.172896  
11 C -0.439772  
12 H 0.173432  
13 H 0.172896  
14 H 0.179794  
15 C -0.439772  
16 H 0.172896  
17 H 0.179794  
18 H 0.173432  
19 C 0.357425  
20 N -0.466981  
21 C -0.439772  
22 H 0.172896  
23 H 0.173432  
24 H 0.179794  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 AU 22.2637 7.0975
2 BG 85.7504 0.0000
3 BU 90.9405 6.9541
4 AU 92.0446 0.2390
5 AG 131.6584 0.0000
6 AU 187.6767 5.4245
7 BG 188.8944 0.0000
8 BU 210.0987 5.0786
9 BG 216.2415 0.0000
10 AU 219.7139 0.1936
11 AG 248.0871 0.0000
12 AG 265.1950 0.0000
13 BU 273.5905 3.1986
14 AG 346.7479 0.0000
15 BU 349.2790 0.4005
16 AG 394.9711 0.0000
17 BG 404.3519 0.0000
18 BU 460.0705 3.6999
19 AU 489.5374 8.3124
20 BG 581.8372 0.0000
21 AU 599.3019 4.4096
22 BU 601.6282 6.4081
23 AG 625.5188 0.0000
24 BU 709.3101 5.3943
25 AG 763.0947 0.0000
26 BU 864.2336 8.3137
27 AG 905.9768 0.0000
28 BG 962.1994 0.0000
29 AU 963.3231 1.2004
30 BU 985.9032 0.3354
31 AG 1002.1829 0.0000
32 BG 1037.3659 0.0000
33 AU 1044.9711 0.0100
34 BG 1164.0147 0.0000
35 AG 1198.5934 0.0000
36 AU 1200.8658 13.4456
37 BU 1206.1809 46.1009
38 BU 1258.6297 46.6781
39 AG 1283.0986 0.0000
40 BG 1420.1698 0.0000
41 AU 1421.2724 9.7976
42 BU 1442.1164 4.1551
43 AG 1443.3828 0.0000
44 BG 1505.8415 0.0000
45 AU 1506.4563 6.6052
46 BG 1512.1542 0.0000
47 AU 1512.2881 0.0297
48 AG 1522.3140 0.0000
49 BU 1522.6780 15.6744
50 BU 1535.4243 15.2270
51 AG 1536.0414 0.0000
52 AG 1680.9894 0.0000
53 BU 2362.7380 1.7697
54 AG 2362.8016 0.0000
55 BG 3069.6812 0.0000
56 AU 3069.7434 20.9541
57 BU 3072.2311 15.2211
58 AG 3072.5042 0.0000
59 BG 3149.8718 0.0000
60 AU 3150.2100 15.7567
61 BU 3151.0357 25.1565
62 AG 3151.1990 0.0000
63 BG 3152.2206 0.0000
64 AU 3152.2800 5.4449
65 AG 3155.9450 0.0000
66 BU 3156.0120 32.2742
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IBM COMPATIBILITY IS LIKE PREGNANCY. YOU ARE OR OR YOU ARE NOT. -- ADAM OSBORNE