WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit
Stoichiometry	H₃N
Symmetry	C3V
Basis	6-311+G(2d,p)
RB3LYP Energy	-56.5838367594 Hartree
Dipole Moment	1.6489 Debye
Server	batch (306680)
CPU time	1.4 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	298.3187860	9.95084359327
b	298.3187860	9.95084359327
c	187.8336263	6.26545536045

Partial Charges

Atom	Symbol	Charge
1	N	-0.673770
2	H	0.224590
3	H	0.224590
4	H	0.224590

Molecular Orbitals

Display Range		- / 45
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-14.29519 Hartree
2	A1	2	-0.85737 Hartree
3	E	2	-0.46809 Hartree
4	E	2	-0.46809 Hartree
5	A1	2	-0.27322 Hartree
6	A1	0	0.01107 Hartree
7	E	0	0.08612 Hartree
8	E	0	0.08612 Hartree
9	A1	0	0.11379 Hartree
10	E	0	0.14983 Hartree
11	E	0	0.14983 Hartree
12	A1	0	0.20032 Hartree
13	E	0	0.48102 Hartree
14	E	0	0.48102 Hartree
15	A1	0	0.61194 Hartree
16	E	0	0.69668 Hartree
17	E	0	0.69668 Hartree
18	A1	0	0.75561 Hartree
19	E	0	0.87400 Hartree
20	E	0	0.87400 Hartree
21	A1	0	0.92524 Hartree
22	A1	0	1.15017 Hartree
23	E	0	1.40095 Hartree
24	E	0	1.40095 Hartree
25	A2	0	1.51645 Hartree
26	E	0	1.66521 Hartree
27	E	0	1.66521 Hartree
28	A1	0	2.04512 Hartree
29	E	0	2.23132 Hartree
30	E	0	2.23132 Hartree
31	A1	0	2.39321 Hartree
32	E	0	2.49055 Hartree
33	E	0	2.49055 Hartree
34	E	0	2.57750 Hartree
35	E	0	2.57750 Hartree
36	A1	0	2.79307 Hartree
37	A1	0	3.99796 Hartree
38	E	0	4.59795 Hartree
39	E	0	4.59795 Hartree
40	E	0	4.82174 Hartree
41	E	0	4.82174 Hartree
42	A1	0	4.84209 Hartree
43	E	0	5.21333 Hartree
44	E	0	5.21333 Hartree
45	A1	0	35.61522 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	N	-1.06149
2	H	0.35383
3	H	0.35383
4	H	0.35383

Natural Atomic Orbitals

Display Range		- / 45
Orbital	Description	Occupancy	Energy	Actions
1	N1 Cor(1s)	1.999992134	-14.295079173 Hartree
2	N1 Val(2s)	1.501328732	-0.488814924 Hartree
3	N1 Ryd(3s)	0.000187374	1.532464764 Hartree
4	N1 Ryd(5s)	0.000000000	6.518558148 Hartree
5	N1 Ryd(4s)	0.000000216	28.323661992 Hartree
6	N1 Val(2p)	1.345841514	-0.184267740 Hartree
7	N1 Ryd(3p)	0.002432849	0.353051792 Hartree
8	N1 Ryd(4p)	0.000003435	1.526814331 Hartree
9	N1 Ryd(5p)	0.000000000	3.378882674 Hartree
10	N1 Val(2p)	1.345841514	-0.184267740 Hartree
11	N1 Ryd(3p)	0.002432849	0.353051792 Hartree
12	N1 Ryd(4p)	0.000003435	1.526814331 Hartree
13	N1 Ryd(5p)	0.000000000	3.378882674 Hartree
14	N1 Val(2p)	1.840674758	-0.230511684 Hartree
15	N1 Ryd(3p)	0.008477063	0.409657754 Hartree
16	N1 Ryd(4p)	0.000159973	1.124765303 Hartree
17	N1 Ryd(5p)	0.000000058	4.046612152 Hartree
18	N1 Ryd(3d)	0.000837684	1.554665683 Hartree
19	N1 Ryd(4d)	0.000031012	4.789177648 Hartree
20	N1 Ryd(3d)	0.004031638	1.427662235 Hartree
21	N1 Ryd(4d)	0.000000510	4.746658745 Hartree
22	N1 Ryd(3d)	0.004031638	1.427662235 Hartree
23	N1 Ryd(4d)	0.000000510	4.746658743 Hartree
24	N1 Ryd(3d)	0.000837684	1.554665683 Hartree
25	N1 Ryd(4d)	0.000031012	4.789177646 Hartree
26	N1 Ryd(3d)	0.004267519	1.306404063 Hartree
27	N1 Ryd(4d)	0.000045696	4.676332076 Hartree
28	H2 Val(1s)	0.644916704	0.103144865 Hartree
29	H2 Ryd(2s)	0.000323008	0.666995943 Hartree
30	H2 Ryd(3s)	0.000015097	2.055739453 Hartree
31	H2 Ryd(2p)	0.000120044	1.857922727 Hartree
32	H2 Ryd(2p)	0.000234242	2.462438997 Hartree
33	H2 Ryd(2p)	0.000560637	1.877874247 Hartree
34	H3 Val(1s)	0.644916704	0.103144865 Hartree
35	H3 Ryd(2s)	0.000323008	0.666995943 Hartree
36	H3 Ryd(3s)	0.000015097	2.055739453 Hartree
37	H3 Ryd(2p)	0.000205692	2.311309929 Hartree
38	H3 Ryd(2p)	0.000148593	2.009051794 Hartree
39	H3 Ryd(2p)	0.000560637	1.877874247 Hartree
40	H4 Val(1s)	0.644916704	0.103144865 Hartree
41	H4 Ryd(2s)	0.000323008	0.666995943 Hartree
42	H4 Ryd(3s)	0.000015097	2.055739453 Hartree
43	H4 Ryd(2p)	0.000205692	2.311309929 Hartree
44	H4 Ryd(2p)	0.000148593	2.009051794 Hartree
45	H4 Ryd(2p)	0.000560637	1.877874247 Hartree

Natural Hybrid Orbitals

Display Range		- / 45
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)N1 s(100.00%)	1.999992134	-14.295079173 Hartree
2	LP(1)N1 s(22.90%)p3.36(76.89%)d0.01(0.21%)	1.997576166	-0.307520465 Hartree
3	BD(1)N1(H2) 1s(25.63%)p2.89(74.12%)d0.01(0.25%)	1.354639905	-0.256225514 Hartree
4	BD(1)H2(N1) 2s(99.96%)p0.00(0.04%)	0.645172335	0.105705617 Hartree
5	BD(1)N1(H3) 1s(25.63%)p2.89(74.12%)d0.01(0.25%)	1.354639905	-0.256225514 Hartree
6	BD(1)H3(N1) 3s(99.96%)p0.00(0.04%)	0.645172335	0.105705617 Hartree
7	BD(1)N1(H4) 1s(25.63%)p2.89(74.12%)d0.01(0.25%)	1.354639905	-0.256225514 Hartree
8	BD(1)H4(N1) 4s(99.96%)p0.00(0.04%)	0.645172335	0.105705617 Hartree
9	RY(1)N1 s(34.84%)p1.74(60.74%)d0.13(4.42%)	0.000002792	1.444238453 Hartree
10	RY(2)N1 s(61.93%)p0.55(34.17%)d0.06(3.90%)	0.000000000	1.496416239 Hartree
11	RY(3)N1 s(85.74%)p0.08(6.70%)d0.09(7.57%)	0.000000000	1.237913367 Hartree
12	RY(4)N1 s(93.73%)p0.00(0.32%)d0.06(5.95%)	0.000000000	31.297184118 Hartree
13	RY(5)N1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.347684240 Hartree
14	RY(6)N1 s(0.03%)p99.99(73.72%)d99.99(26.25%)	0.000000000	2.724846600 Hartree
15	RY(7)N1 s(0.46%)p99.99(99.54%)d0.00(0.00%)	0.000000000	2.018207106 Hartree
16	RY(8)N1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.760294206 Hartree
17	RY(9)N1 s(0.79%)p99.99(86.16%)d16.61(13.05%)	0.000000000	2.680683320 Hartree
18	RY(10)N1 s(2.09%)p46.91(97.91%)d0.00(0.00%)	0.000000000	1.736355889 Hartree
19	RY(11)N1 s(0.94%)p99.99(99.06%)d0.00(0.00%)	0.000000000	0.458967085 Hartree
20	RY(12)N1 s(5.44%)p17.39(94.56%)d0.00(0.00%)	0.000000000	4.210987753 Hartree
21	RY(13)N1 s(0.01%)p1.00(14.51%)d5.89(85.48%)	0.000000000	1.644197172 Hartree
22	RY(14)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	4.788761131 Hartree
23	RY(15)N1 s(0.01%)p1.00(9.33%)d9.72(90.67%)	0.000000000	1.439639058 Hartree
24	RY(16)N1 s(0.00%)p1.00(2.25%)d43.48(97.75%)	0.000000000	4.795381458 Hartree
25	RY(17)N1 s(0.02%)p99.99(5.24%)d99.99(94.74%)	0.000000000	1.435478320 Hartree
26	RY(18)N1 s(0.00%)p1.00(1.10%)d90.12(98.90%)	0.000000000	4.766550828 Hartree
27	RY(19)N1 s(3.11%)p2.19(6.81%)d28.98(90.08%)	0.000000000	2.553779504 Hartree
28	RY(20)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	4.788761129 Hartree
29	RY(21)N1 s(10.58%)p0.51(5.40%)d7.94(84.02%)	0.000000000	2.314922811 Hartree
30	RY(22)N1 s(0.49%)p6.60(3.23%)d99.99(96.28%)	0.000000000	4.539367598 Hartree
31	RY(1)H2 s(37.68%)p1.65(62.32%)	0.000854356	1.478337020 Hartree
32	RY(2)H2 s(0.00%)p1.00(100.00%)	0.000120044	1.857922727 Hartree
33	RY(3)H2 s(72.47%)p0.38(27.53%)	0.000021764	2.020263391 Hartree
34	RY(4)H2 s(35.14%)p1.85(64.86%)	0.000001233	2.286276260 Hartree
35	RY(5)H2 s(54.75%)p0.83(45.25%)	0.000000000	1.275611216 Hartree
36	RY(1)H3 s(37.68%)p1.65(62.32%)	0.000854356	1.478337020 Hartree
37	RY(2)H3 s(0.00%)p1.00(100.00%)	0.000120044	1.857922727 Hartree
38	RY(3)H3 s(72.47%)p0.38(27.53%)	0.000021764	2.020263391 Hartree
39	RY(4)H3 s(35.14%)p1.85(64.86%)	0.000001233	2.286276261 Hartree
40	RY(5)H3 s(54.75%)p0.83(45.25%)	0.000000000	1.275611216 Hartree
41	RY(1)H4 s(37.68%)p1.65(62.32%)	0.000854356	1.478337020 Hartree
42	RY(2)H4 s(0.00%)p1.00(100.00%)	0.000120044	1.857922727 Hartree
43	RY(3)H4 s(72.47%)p0.38(27.53%)	0.000021764	2.020263391 Hartree
44	RY(4)H4 s(35.14%)p1.85(64.86%)	0.000001233	2.286276261 Hartree
45	RY(5)H4 s(54.75%)p0.83(45.25%)	0.000000000	1.275611216 Hartree

Natural Bond Orbitals

Display Range		- / 45
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)N1	318	1.999992134	-14.295079173 Hartree
2	LP(1)N1	319	1.997576166	-0.307520465 Hartree
3	BD(1)N1-H2	320, 321	1.999809777	-0.585514161 Hartree
4	BD(1)N1-H3	322, 323	1.999809777	-0.585514161 Hartree
5	BD(1)N1-H4	324, 325	1.999809777	-0.585514161 Hartree
6	BD*(1)N1-H2		0.000002464	0.434994264 Hartree
7	BD*(1)N1-H3		0.000002464	0.434994264 Hartree
8	BD*(1)N1-H4		0.000002464	0.434994264 Hartree
9	RY(1)N1	326	0.000002792	1.444238453 Hartree
10	RY(2)N1	327	0.000000000	1.496416239 Hartree
11	RY(3)N1	328	0.000000000	1.237913367 Hartree
12	RY(4)N1	329	0.000000000	31.297184118 Hartree
13	RY(5)N1	330	0.000000000	0.347684240 Hartree
14	RY(6)N1	331	0.000000000	2.724846600 Hartree
15	RY(7)N1	332	0.000000000	2.018207106 Hartree
16	RY(8)N1	333	0.000000000	0.760294206 Hartree
17	RY(9)N1	334	0.000000000	2.680683320 Hartree
18	RY(10)N1	335	0.000000000	1.736355889 Hartree
19	RY(11)N1	336	0.000000000	0.458967085 Hartree
20	RY(12)N1	337	0.000000000	4.210987753 Hartree
21	RY(13)N1	338	0.000000000	1.644197172 Hartree
22	RY(14)N1	339	0.000000000	4.788761131 Hartree
23	RY(15)N1	340	0.000000000	1.439639058 Hartree
24	RY(16)N1	341	0.000000000	4.795381458 Hartree
25	RY(17)N1	342	0.000000000	1.435478320 Hartree
26	RY(18)N1	343	0.000000000	4.766550828 Hartree
27	RY(19)N1	344	0.000000000	2.553779504 Hartree
28	RY(20)N1	345	0.000000000	4.788761129 Hartree
29	RY(21)N1	346	0.000000000	2.314922811 Hartree
30	RY(22)N1	347	0.000000000	4.539367598 Hartree
31	RY(1)H2	348	0.000854356	1.478337020 Hartree
32	RY(2)H2	349	0.000120044	1.857922727 Hartree
33	RY(3)H2	350	0.000021764	2.020263391 Hartree
34	RY(4)H2	351	0.000001233	2.286276260 Hartree
35	RY(5)H2	352	0.000000000	1.275611216 Hartree
36	RY(1)H3	353	0.000854356	1.478337020 Hartree
37	RY(2)H3	354	0.000120044	1.857922727 Hartree
38	RY(3)H3	355	0.000021764	2.020263391 Hartree
39	RY(4)H3	356	0.000001233	2.286276261 Hartree
40	RY(5)H3	357	0.000000000	1.275611216 Hartree
41	RY(1)H4	358	0.000854356	1.478337020 Hartree
42	RY(2)H4	359	0.000120044	1.857922727 Hartree
43	RY(3)H4	360	0.000021764	2.020263391 Hartree
44	RY(4)H4	361	0.000001233	2.286276261 Hartree
45	RY(5)H4	362	0.000000000	1.275611216 Hartree

Quote

BOOKS ARE LIGHTHOUSES ERECTED IN THE GREAT SEA OF TIME. -- E.P.WHIPPLE

WebMO Job Summary

298915: NH3, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

Overview

Rotational Constants

Partial Charges

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

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