/GSH GSH-H_cc_044_OptFreq

Title:	/GSH GSH-H_cc_044_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303461
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_cc_044_OptFreq
N	-2.034500	-2.152306	-2.060468
H	-2.712547	-2.042500	-2.800284
C	-1.829450	-3.479497	-1.515534
H	-2.266553	-3.621897	-0.526345
C	-0.352237	-3.844454	-1.414608
O	0.093755	-4.486507	-0.490293
C	-1.765168	-0.976765	-1.383997
C	-0.933652	-1.083164	-0.095880
O	-2.154135	0.092081	-1.781209
N	0.009077	0.003331	-0.025546
H	-0.379616	-2.012183	-0.071491
C	-1.886860	-1.092763	1.104764
H	-0.368590	0.933517	-0.146434
H	-2.396883	-0.133096	1.181535
H	-2.635404	-1.877214	0.996854
O	0.441919	-3.387736	-2.371446
H	-0.060350	-2.831796	-2.985475
H	-2.300598	-4.204528	-2.182485
S	-0.913882	-1.397035	2.611070
H	-1.884319	-1.960632	3.338463
C	1.380105	-0.037933	0.041624
O	2.031395	0.980636	0.086403
C	2.079644	-1.387570	0.111678
H	1.448034	-2.211018	-0.212102
H	2.907442	-1.338465	-0.595916
C	2.626674	-1.627355	1.528582
H	1.967622	-1.191107	2.283649
H	3.591025	-1.136236	1.641702
C	2.793885	-3.114040	1.826209
H	3.388835	-3.600090	1.049310
N	1.462163	-3.805549	1.876327
H	1.517968	-4.531245	2.601186
H	0.716464	-3.147623	2.159253
C	3.455086	-3.406926	3.170780
O	2.952714	-4.139139	3.984496
O	4.617105	-2.787954	3.296895
H	5.011478	-3.018006	4.151057
H	1.175444	-4.212349	0.974437

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	1.449288
N1	C7	1.382769
N1	H2	1.009521
C3	C5	1.524971
C3	H18	1.092005
C3	H4	1.090794
C5	O16	1.324694
C5	O6	1.210578
C7	C8	1.536875
C7	O9	1.204784
C8	C12	1.533050
C8	N10	1.440193
C8	H11	1.081955
N10	C21	1.373293
N10	H13	1.011184
C12	S19	1.818853
C12	H15	1.089645
C12	H14	1.089485
O16	H17	0.968698
S19	H20	1.337344
C21	C23	1.521769
C21	O22	1.209821
C23	C26	1.537646
C23	H25	1.090115
C23	H24	1.087121
C26	C29	1.525377
C26	H27	1.093064
C26	H28	1.088102
C29	C34	1.526709
C29	N31	1.501393
C29	H30	1.092603
N31	H33	1.033915
N31	H38	1.030097
N31	H32	1.027214
C34	O36	1.322618
C34	O35	1.204428
O36	H37	0.968528

Total SCF energy

	Value	Units
Total Energy	-1406.22030939	Eh
Nuclear Repulsion	1901.49578983	Eh
Electronic Energy	-3307.71609922	Eh
One Electron Energy	-5684.81819067	Eh
Two Electron Energy	2377.10209145	Eh
Potential Energy	-2806.86781148	Eh
Kinetic Energy	1400.64750209	Eh
Virial Ratio	2.00397874
Dispersion correction	-0.083306769	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.58723	1.97969	-0.60753
y	-5.00321	1.95195	-3.05126
z	0.47537	-0.03892	0.43645
μ [Debye]			7.98537

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22030939	Eh
Final Single Point Energy	-1406.30946683
Nuclear Repulsion	1901.49578983	Eh
Zero point vibrational energy	0.31108556	Eh
Dispersion correction	-0.083306769	Eh


Total enthalpy	-1405.97387404	Eh
Final Gibbs free energy	-1406.03965586	Eh

Report data

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