WebMO Job Summary
53928: H4N(+1), Natural Bond Orbitals 6.0/NRT - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry
H
4
N(1+)
Symmetry
TD
Basis
6-31G(d)
RB3LYP Energy
-56.8938947152 Hartree
Dipole Moment
0.0000 Debye
Server
batch (55437)
CPU time
13.9 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
177.4430499
5.91886303891
b
177.4430499
5.91886303891
c
177.4430499
5.91886303891
Partial Charges
Atom
Symbol
Charge
1
N
-0.843665
2
H
0.460916
3
H
0.460916
4
H
0.460916
5
H
0.460916
Molecular Orbitals
Display Range
-
/ 23
Orbital
Symmetry
Occupancy
Energy
Actions
1
A1
2
-14.71464 Hartree
2
A1
2
-1.24845 Hartree
3
T2
2
-0.82654 Hartree
4
T2
2
-0.82654 Hartree
5
T2
2
-0.82654 Hartree
6
A1
0
-0.21083 Hartree
7
T2
0
-0.12974 Hartree
8
T2
0
-0.12974 Hartree
9
T2
0
-0.12974 Hartree
10
T2
0
0.34077 Hartree
11
T2
0
0.34077 Hartree
12
T2
0
0.34077 Hartree
13
T2
0
0.57141 Hartree
14
T2
0
0.57141 Hartree
15
T2
0
0.57141 Hartree
16
A1
0
0.60086 Hartree
17
A1
0
0.99424 Hartree
18
E
0
1.24922 Hartree
19
E
0
1.24922 Hartree
20
T2
0
1.98400 Hartree
21
T2
0
1.98400 Hartree
22
T2
0
1.98400 Hartree
23
A1
0
3.37977 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density
Natural Population Analysis
Atom
Symbol
Charge
1
N
-0.97865
2
H
0.49466
3
H
0.49466
4
H
0.49466
5
H
0.49466
Natural Atomic Orbitals
Display Range
-
/ 23
Orbital
Description
Occupancy
Energy
Actions
1
N1 Cor(1s)
1.999999887
-14.714555956 Hartree
2
N1 Val(2s)
1.462273632
-0.880865999 Hartree
3
N1 Ryd(4s)
0.000000000
1.029663183 Hartree
4
N1 Ryd(3s)
0.000000000
3.315641998 Hartree
5
N1 Val(2p)
1.503688654
-0.586544938 Hartree
6
N1 Ryd(3p)
0.000000000
0.426321608 Hartree
7
N1 Val(2p)
1.503688654
-0.586544938 Hartree
8
N1 Ryd(3p)
0.000000000
0.426321608 Hartree
9
N1 Val(2p)
1.503688654
-0.586544938 Hartree
10
N1 Ryd(3p)
0.000000000
0.426321608 Hartree
11
N1 Ryd(3d)
0.001771736
1.887902633 Hartree
12
N1 Ryd(3d)
0.001771736
1.887902633 Hartree
13
N1 Ryd(3d)
0.001771736
1.887902633 Hartree
14
N1 Ryd(3d)
0.000000000
1.249218051 Hartree
15
N1 Ryd(3d)
0.000000000
1.249218051 Hartree
16
H2 Val(1s)
0.505307505
-0.122590084 Hartree
17
H2 Ryd(2s)
0.000028822
0.294521758 Hartree
18
H3 Val(1s)
0.505307505
-0.122590084 Hartree
19
H3 Ryd(2s)
0.000028822
0.294521758 Hartree
20
H4 Val(1s)
0.505307505
-0.122590084 Hartree
21
H4 Ryd(2s)
0.000028822
0.294521758 Hartree
22
H5 Val(1s)
0.505307505
-0.122590084 Hartree
23
H5 Ryd(2s)
0.000028822
0.294521758 Hartree
Natural Hybrid Orbitals
Display Range
-
/ 23
Orbital
Description
Occupancy
Energy
Actions
1
CR(1)N1 s(100.00%)
1.999999887
-14.714555956 Hartree
2
BD(1)N1(H2) 1s(25.00%)p3.00(74.91%)d0.00(0.09%)
1.494663701
-0.656312153 Hartree
3
BD(1)H2(N1) 2s(100.00%)
0.505307467
-0.122761597 Hartree
4
BD(1)N1(H3) 1s(25.00%)p3.00(74.91%)d0.00(0.09%)
1.494663701
-0.656312153 Hartree
5
BD(1)H3(N1) 3s(100.00%)
0.505307467
-0.122761597 Hartree
6
BD(1)N1(H4) 1s(25.00%)p3.00(74.91%)d0.00(0.09%)
1.494663701
-0.656312153 Hartree
7
BD(1)H4(N1) 4s(100.00%)
0.505307467
-0.122761597 Hartree
8
BD(1)N1(H5) 1s(25.00%)p3.00(74.91%)d0.00(0.09%)
1.494663701
-0.656312153 Hartree
9
BD(1)H5(N1) 5s(100.00%)
0.505307467
-0.122761597 Hartree
10
RY(1)N1 s(100.00%)
0.000000000
1.029663183 Hartree
11
RY(2)N1 s(100.00%)
0.000000000
3.315641998 Hartree
12
RY(3)N1 s(0.00%)p1.00(100.00%)
0.000000000
0.426321608 Hartree
13
RY(4)N1 s(0.00%)p1.00(100.00%)
0.000000000
0.426321608 Hartree
14
RY(5)N1 s(0.00%)p1.00(100.00%)
0.000000000
0.426321608 Hartree
15
RY(6)N1 s(0.00%)p1.00(0.12%)d99.99(99.88%)
0.000000000
1.882818565 Hartree
16
RY(7)N1 s(0.00%)p1.00(0.12%)d99.99(99.88%)
0.000000000
1.882818565 Hartree
17
RY(8)N1 s(0.00%)p1.00(0.12%)d99.99(99.88%)
0.000000000
1.882818565 Hartree
18
RY(9)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%)
0.000000000
1.249218051 Hartree
19
RY(10)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%)
0.000000000
1.249218051 Hartree
20
RY(1)H2 s(100.00%)
0.000028860
0.294693272 Hartree
21
RY(1)H3 s(100.00%)
0.000028860
0.294693272 Hartree
22
RY(1)H4 s(100.00%)
0.000028860
0.294693272 Hartree
23
RY(1)H5 s(100.00%)
0.000028860
0.294693272 Hartree
Natural Bond Orbitals
Display Range
-
/ 23
Orbital
Description
NHOs
Occupancy
Energy
Actions
1
CR(1)N1
405
1.999999887
-14.714555956 Hartree
2
BD(1)N1-H2
406
,
407
1.999743403
-0.931840583 Hartree
3
BD(1)N1-H3
408
,
409
1.999743403
-0.931840583 Hartree
4
BD(1)N1-H4
410
,
411
1.999743403
-0.931840583 Hartree
5
BD(1)N1-H5
412
,
413
1.999743403
-0.931840583 Hartree
6
BD*(1)N1-H2
0.000227766
0.152766833 Hartree
7
BD*(1)N1-H3
0.000227766
0.152766833 Hartree
8
BD*(1)N1-H4
0.000227766
0.152766833 Hartree
9
BD*(1)N1-H5
0.000227766
0.152766833 Hartree
10
RY(1)N1
414
0.000000000
1.029663183 Hartree
11
RY(2)N1
415
0.000000000
3.315641998 Hartree
12
RY(3)N1
416
0.000000000
0.426321608 Hartree
13
RY(4)N1
417
0.000000000
0.426321608 Hartree
14
RY(5)N1
418
0.000000000
0.426321608 Hartree
15
RY(6)N1
419
0.000000000
1.882818565 Hartree
16
RY(7)N1
420
0.000000000
1.882818565 Hartree
17
RY(8)N1
421
0.000000000
1.882818565 Hartree
18
RY(9)N1
422
0.000000000
1.249218051 Hartree
19
RY(10)N1
423
0.000000000
1.249218051 Hartree
20
RY(1)H2
424
0.000028860
0.294693272 Hartree
21
RY(1)H3
425
0.000028860
0.294693272 Hartree
22
RY(1)H4
426
0.000028860
0.294693272 Hartree
23
RY(1)H5
427
0.000028860
0.294693272 Hartree
Quote
WE MIGHT AS WELL ATTEMPT TO INTRODUCE A NEW PLANET INTO THE SOLAR SYSTEM, OR TO ANNIHILATE ONE ALREADYIN EXISTENCE, AS TO CREATE OR DESTROY A PARTICLE OF HYDROGEN. ALL THE CHANGES WE CAN PRODUCE CONSIST IN SEPARATING PARTICLES THAT ARE IN A STATE OF ... COMBINATION, AND JOINING THOSE THAT WERE PREVIOUSLY AT A DISTANCE. -- JOHN DALTON, 1810