/GSH GSH-H_tt_085_OptFreq

Title:	/GSH GSH-H_tt_085_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302394
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H18N3O6S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/GSH GSH-H_tt_085_OptFreq
N	-2.451814	1.784569	1.929940
H	-2.165101	2.746980	1.817312
C	-3.524757	1.570250	2.871174
H	-4.363431	1.054162	2.394914
C	-3.972524	2.933631	3.379599
O	-3.454254	3.953830	3.022794
C	-1.890053	0.777253	1.248500
C	-0.836250	1.181430	0.201653
O	-2.199718	-0.395786	1.383284
N	-0.015163	0.003997	-0.010484
H	-0.197125	1.980843	0.578069
C	-1.583097	1.650857	-1.053791
H	-0.508096	-0.867772	0.135454
H	-2.201739	0.838101	-1.438860
H	-2.251016	2.467312	-0.780077
O	-4.982173	2.931418	4.256030
H	-5.295068	2.040006	4.442220
H	-3.195727	0.952418	3.712349
S	-0.559888	2.187678	-2.445667
H	0.304457	2.946233	-1.761333
C	1.315265	0.019957	-0.005987
O	1.969254	1.077256	0.002273
C	2.043424	-1.309249	0.024170
H	2.645917	-1.277989	0.936026
H	1.345720	-2.137765	0.142697
C	2.949211	-1.607528	-1.192613
H	2.371862	-2.125873	-1.956638
H	3.728080	-2.303094	-0.872749
C	3.605745	-0.428392	-1.906700
H	4.341101	-0.806283	-2.620331
N	4.308450	0.504679	-0.968602
H	3.533932	0.857718	-0.325107
H	5.070068	0.062892	-0.461042
C	2.649908	0.489827	-2.679311
O	2.942673	1.634686	-2.904204
O	1.530368	-0.118148	-3.023112
H	0.862263	0.562370	-3.254010
H	4.649957	1.308524	-1.500165

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	C3	1.443281
N1	C7	1.339635
N1	H2	1.010507
C3	C5	1.522432
C3	H18	1.094327
C3	H4	1.093867
C5	O16	1.336984
C5	O6	1.198632
C7	C8	1.539399
C7	O9	1.220688
C8	C12	1.534367
C8	N10	1.451046
C8	H11	1.090519
N10	C21	1.330531
N10	H13	1.012058
C12	S19	1.808992
C12	H14	1.091590
C12	H15	1.089786
O16	H17	0.962905
S19	H20	1.338212
C21	C23	1.515887
C21	O22	1.243242
C23	C26	1.545956
C23	H24	1.093369
C23	H25	1.089623
C26	C29	1.526866
C26	H28	1.092136
C26	H27	1.088920
C29	C34	1.534170
C29	N31	1.498147
C29	H30	1.092163
N31	H32	1.067052
N31	H38	1.022425
N31	H33	1.016295
C34	O36	1.319546
C34	O35	1.202909
O36	H37	0.981215

Total SCF energy

	Value	Units
Total Energy	-1406.24118524	Eh
Nuclear Repulsion	1825.64531014	Eh
Electronic Energy	-3231.88649537	Eh
One Electron Energy	-5535.58545552	Eh
Two Electron Energy	2303.69896015	Eh
Potential Energy	-2806.88377414	Eh
Kinetic Energy	1400.64258890	Eh
Virial Ratio	2.00399716
Dispersion correction	-0.079904540	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	10.38269	-6.61884	3.76385
y	-9.69999	7.03952	-2.66047
z	-0.01372	-0.15677	-0.17049
μ [Debye]			11.72365

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24118524	Eh
Final Single Point Energy	-1406.32681978
Nuclear Repulsion	1825.64531014	Eh
Zero point vibrational energy	0.31000285	Eh
Dispersion correction	-0.079904540	Eh


Total enthalpy	-1405.99297358	Eh
Final Gibbs free energy	-1406.05863591	Eh

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