WebMO Job Summary

406741: H4N(+1) ammonium, Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method B3LYP
Stoichiometry H4N(1+)
Symmetry TD
Basis 6-311+G(2d,p)
RB3LYP Energy -56.9204842793 Hartree
Dipole Moment 0.0000 Debye
Server class (408311)
CPU time 67.9 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 178.4823700 5.95353102579
b 178.4823700 5.95353102579
c 178.4823700 5.95353102579

Partial Charges

Atom Symbol Charge
1 N -0.418465  
2 H 0.354616  
3 H 0.354616  
4 H 0.354616  
5 H 0.354616  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 A1 2 - -14.68898
2 A1 2 - -1.24875
3 T2 2 - -0.82661
4 T2 2 - -0.82661
5 T2 2 - -0.82661
6 A1 0 - -0.23553
7 T2 0 - -0.14497
8 T2 0 - -0.14497
9 T2 0 - -0.14497
10 T2 0 - -0.10804
11 T2 0 - -0.10804
12 T2 0 - -0.10804
13 A1 0 - 0.01543
14 T2 0 - 0.2137
15 T2 0 - 0.2137
16 T2 0 - 0.2137
17 T2 0 - 0.38004
18 T2 0 - 0.38004
19 T2 0 - 0.38004
20 A1 0 - 0.40885
21 E 0 - 0.48514
22 E 0 - 0.48514
23 A1 0 - 0.69665
24 T2 0 - 1.05847
25 T2 0 - 1.05847
26 T2 0 - 1.05847
27 T1 0 - 1.17613
28 T1 0 - 1.17613
29 T1 0 - 1.17613
30 T2 0 - 1.64919
31 T2 0 - 1.64919
32 T2 0 - 1.64919
33 A1 0 - 2.07477
34 E 0 - 2.10233
35 E 0 - 2.10233
36 T2 0 - 2.12143
37 T2 0 - 2.12143
38 T2 0 - 2.12143
39 T2 0 - 2.30171
40 T2 0 - 2.30171
41 T2 0 - 2.30171
42 A1 0 - 2.60903
43 T2 0 - 4.24262
44 T2 0 - 4.24262
45 T2 0 - 4.24262
46 E 0 - 4.48057
47 E 0 - 4.48057
48 T2 0 - 4.82005
49 T2 0 - 4.82005
50 T2 0 - 4.82005
51 A1 0 - 35.28669
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 N -0.83677  
2 H 0.45919  
3 H 0.45919  
4 H 0.45919  
5 H 0.45919  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 N1 Cor(1S) 1.999577598 - -14.499380719
2 N1 Val(2S) 1.427240091 - -0.993634745
3 N1 Ryd(4S) 0.000000000 - 0.775332146
4 N1 Ryd(5S) 0.000000000 - 34.326247301
5 N1 Ryd(3S) 0.000000000 - 0.670989191
6 N1 Val(2p) 1.466594600 - -0.590367227
7 N1 Ryd(3p) -0.000000000 - 0.313546272
8 N1 Ryd(5p) -0.000000000 - 2.562846514
9 N1 Ryd(4p) -0.000000000 - 1.443198663
10 N1 Val(2p) 1.466594600 - -0.590367227
11 N1 Ryd(3p) -0.000000000 - 0.313546272
12 N1 Ryd(5p) 0.000000000 - 2.562846514
13 N1 Ryd(4p) -0.000000000 - 1.443198663
14 N1 Val(2p) 1.466594600 - -0.590367227
15 N1 Ryd(3p) -0.000000000 - 0.313546272
16 N1 Ryd(5p) -0.000000000 - 2.562846514
17 N1 Ryd(4p) 0.000000000 - 1.443198663
18 N1 Ryd(3d) 0.003389264 - 1.377495710
19 N1 Ryd(4d) -0.000000000 - 4.443881902
20 N1 Ryd(3d) 0.003389264 - 1.377495710
21 N1 Ryd(4d) -0.000000000 - 4.443881902
22 N1 Ryd(3d) 0.003389264 - 1.377495710
23 N1 Ryd(4d) -0.000000000 - 4.443881902
24 N1 Ryd(3d) -0.000000000 - 0.762861825
25 N1 Ryd(4d) 0.000000000 - 4.168634406
26 N1 Ryd(3d) -0.000000000 - 0.762861825
27 N1 Ryd(4d) 0.000000000 - 4.168634406
28 H2 Val(1S) 0.540061796 - -0.209178216
29 H2 Ryd(3S) 0.000182407 - 1.786802643
30 H2 Ryd(2S) 0.000000131 - 0.425373177
31 H2 Ryd(2p) 0.000187782 - 1.908258571
32 H2 Ryd(2p) 0.000187782 - 1.908258571
33 H2 Ryd(2p) 0.000187782 - 1.908258571
34 H3 Val(1S) 0.540061796 - -0.209178216
35 H3 Ryd(3S) 0.000182407 - 1.786802643
36 H3 Ryd(2S) 0.000000131 - 0.425373177
37 H3 Ryd(2p) 0.000187782 - 1.908258571
38 H3 Ryd(2p) 0.000187782 - 1.908258571
39 H3 Ryd(2p) 0.000187782 - 1.908258571
40 H4 Val(1S) 0.540061796 - -0.209178216
41 H4 Ryd(3S) 0.000182407 - 1.786802643
42 H4 Ryd(2S) 0.000000131 - 0.425373177
43 H4 Ryd(2p) 0.000187782 - 1.908258571
44 H4 Ryd(2p) 0.000187782 - 1.908258571
45 H4 Ryd(2p) 0.000187782 - 1.908258571
46 H5 Val(1S) 0.540061796 - -0.209178216
47 H5 Ryd(3S) 0.000182407 - 1.786802643
48 H5 Ryd(2S) 0.000000131 - 0.425373177
49 H5 Ryd(2p) 0.000187782 - 1.908258571
50 H5 Ryd(2p) 0.000187782 - 1.908258571
51 H5 Ryd(2p) 0.000187782 - 1.908258571

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)N1(H2) 1s(25.00%)p2.99(74.83%)d0.01(0.17%) 1.459297921 - -0.688158340
2 BD(1)H2(N1) 2s(99.96%)p0.00(0.04%) 0.540264879 - -0.206426945
3 BD(1)N1(H3) 1s(25.00%)p2.99(74.83%)d0.01(0.17%) 1.459297921 - -0.688158340
4 BD(1)H3(N1) 3s(99.96%)p0.00(0.04%) 0.540264879 - -0.206426945
5 BD(1)N1(H4) 1s(25.00%)p2.99(74.83%)d0.01(0.17%) 1.459297921 - -0.688158340
6 BD(1)H4(N1) 4s(99.96%)p0.00(0.04%) 0.540264879 - -0.206426945
7 BD(1)N1(H5) 1s(25.00%)p2.99(74.83%)d0.01(0.17%) 1.459297921 - -0.688158340
8 BD(1)H5(N1) 5s(99.96%)p0.00(0.04%) 0.540264879 - -0.206426945
9 CR(1)N1 s(100.00%) 1.999577594 - -14.499579857
10 RY*(1)N1 s(100.00%) -0.000000000 - 0.775332146
11 RY*(2)N1 s(100.00%) 0.000000000 - 34.326247301
12 RY*(3)N1 s(100.00%) 0.000000000 - 0.670989191
13 RY*(4)N1 s(0.00%)p1.00(100.00%) -0.000000000 - 0.313546272
14 RY*(5)N1 s(0.00%)p1.00(100.00%) 0.000000000 - 2.562846514
15 RY*(6)N1 s(0.00%)p1.00(100.00%) 0.000000000 - 1.443198663
16 RY*(7)N1 s(0.00%)p1.00(100.00%) -0.000000000 - 0.313546272
17 RY*(8)N1 s(0.00%)p1.00(100.00%) 0.000000000 - 2.562846514
18 RY*(9)N1 s(0.00%)p1.00(100.00%) 0.000000000 - 1.443198663
19 RY*(10)N1 s(0.00%)p1.00(100.00%) -0.000000000 - 0.313546272
20 RY*(11)N1 s(0.00%)p1.00(100.00%) 0.000000000 - 2.562846514
21 RY*(12)N1 s(0.00%)p1.00(100.00%) 0.000000000 - 1.443198663
22 RY*(13)N1 s(0.00%)p1.00(0.23%)d99.99(99.77%) -0.000000000 - 1.373527733
23 RY*(14)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 - 4.443881902
24 RY*(15)N1 s(0.00%)p1.00(0.23%)d99.99(99.77%) -0.000000000 - 1.373527733
25 RY*(16)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 - 4.443881902
26 RY*(17)N1 s(0.00%)p1.00(0.23%)d99.99(99.77%) -0.000000000 - 1.373527733
27 RY*(18)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 - 4.443881902
28 RY*(19)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 - 0.762861825
29 RY*(20)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 4.168634406
30 RY*(21)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 - 0.762861825
31 RY*(22)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 4.168634406
32 RY*(1)H2 s(94.80%)p0.05(5.20%) 0.000190257 - 1.811563702
33 RY*(2)H2 s(0.00%)p1.00(100.00%) 0.000155698 - 1.622393518
34 RY*(3)H2 s(0.00%)p1.00(100.00%) 0.000155698 - 1.622393518
35 RY*(4)H2 s(5.54%)p17.05(94.46%) 0.000041147 - 2.448889431
36 RY*(5)H2 s(99.69%)p0.00(0.31%) 0.000000000 - 0.428960091
37 RY*(1)H3 s(94.80%)p0.05(5.20%) 0.000190257 - 1.811563702
38 RY*(2)H3 s(0.00%)p1.00(100.00%) 0.000155698 - 1.622393518
39 RY*(3)H3 s(0.00%)p1.00(100.00%) 0.000155698 - 1.622393518
40 RY*(4)H3 s(5.54%)p17.05(94.46%) 0.000041147 - 2.448889431
41 RY*(5)H3 s(99.69%)p0.00(0.31%) 0.000000000 - 0.428960091
42 RY*(1)H4 s(94.80%)p0.05(5.20%) 0.000190257 - 1.811563702
43 RY*(2)H4 s(0.00%)p1.00(100.00%) 0.000155698 - 1.622393518
44 RY*(3)H4 s(0.00%)p1.00(100.00%) 0.000155698 - 1.622393518
45 RY*(4)H4 s(5.54%)p17.05(94.46%) 0.000041147 - 2.448889431
46 RY*(5)H4 s(99.69%)p0.00(0.31%) -0.000000000 - 0.428960091
47 RY*(1)H5 s(94.80%)p0.05(5.20%) 0.000190257 - 1.811563702
48 RY*(2)H5 s(0.00%)p1.00(100.00%) 0.000155698 - 1.622393518
49 RY*(3)H5 s(0.00%)p1.00(100.00%) 0.000155698 - 1.622393518
50 RY*(4)H5 s(5.54%)p17.05(94.46%) 0.000041147 - 2.448889431
51 RY*(5)H5 s(99.69%)p0.00(0.31%) 0.000000000 - 0.428960091

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)N1-H2 1, 2 1.999347661 - -0.977840992
2 BD(1)N1-H3 3, 4 1.999347661 - -0.977840992
3 BD(1)N1-H4 5, 6 1.999347661 - -0.977840992
4 BD(1)N1-H5 7, 8 1.999347661 - -0.977840992
5 CR(1)N1 9 1.999577594 - -14.499579857
6 RY*(1)N1 10 -0.000000000 - 0.775332146
7 RY*(2)N1 11 0.000000000 - 34.326247301
8 RY*(3)N1 12 0.000000000 - 0.670989191
9 RY*(4)N1 13 -0.000000000 - 0.313546272
10 RY*(5)N1 14 0.000000000 - 2.562846514
11 RY*(6)N1 15 0.000000000 - 1.443198663
12 RY*(7)N1 16 -0.000000000 - 0.313546272
13 RY*(8)N1 17 0.000000000 - 2.562846514
14 RY*(9)N1 18 0.000000000 - 1.443198663
15 RY*(10)N1 19 -0.000000000 - 0.313546272
16 RY*(11)N1 20 0.000000000 - 2.562846514
17 RY*(12)N1 21 0.000000000 - 1.443198663
18 RY*(13)N1 22 -0.000000000 - 1.373527733
19 RY*(14)N1 23 -0.000000000 - 4.443881902
20 RY*(15)N1 24 -0.000000000 - 1.373527733
21 RY*(16)N1 25 -0.000000000 - 4.443881902
22 RY*(17)N1 26 -0.000000000 - 1.373527733
23 RY*(18)N1 27 -0.000000000 - 4.443881902
24 RY*(19)N1 28 -0.000000000 - 0.762861825
25 RY*(20)N1 29 0.000000000 - 4.168634406
26 RY*(21)N1 30 -0.000000000 - 0.762861825
27 RY*(22)N1 31 0.000000000 - 4.168634406
28 RY*(1)H2 32 0.000190257 - 1.811563702
29 RY*(2)H2 33 0.000155698 - 1.622393518
30 RY*(3)H2 34 0.000155698 - 1.622393518
31 RY*(4)H2 35 0.000041147 - 2.448889431
32 RY*(5)H2 36 0.000000000 - 0.428960091
33 RY*(1)H3 37 0.000190257 - 1.811563702
34 RY*(2)H3 38 0.000155698 - 1.622393518
35 RY*(3)H3 39 0.000155698 - 1.622393518
36 RY*(4)H3 40 0.000041147 - 2.448889431
37 RY*(5)H3 41 0.000000000 - 0.428960091
38 RY*(1)H4 42 0.000190257 - 1.811563702
39 RY*(2)H4 43 0.000155698 - 1.622393518
40 RY*(3)H4 44 0.000155698 - 1.622393518
41 RY*(4)H4 45 0.000041147 - 2.448889431
42 RY*(5)H4 46 -0.000000000 - 0.428960091
43 RY*(1)H5 47 0.000190257 - 1.811563702
44 RY*(2)H5 48 0.000155698 - 1.622393518
45 RY*(3)H5 49 0.000155698 - 1.622393518
46 RY*(4)H5 50 0.000041147 - 2.448889431
47 RY*(5)H5 51 0.000000000 - 0.428960091
48 BD*(1)N1-H2 0.000215139 - 0.083255707
49 BD*(1)N1-H3 0.000215139 - 0.083255707
50 BD*(1)N1-H4 0.000215139 - 0.083255707
51 BD*(1)N1-H5 0.000215139 - 0.083255707

Quote

AN OPTIMIST IS A GUY THAT HAS NEVER HAD MUCH EXPERIENCE (CERTAIN MAXIMS OF ARCHY -- DON MARQUIS)