/GSH GSH-H_tt_282_OptFreq

Title:	/GSH GSH-H_tt_282_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302206
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_282_OptFreq
N	-0.001987	2.260931	-1.780893
H	0.010004	1.318040	-2.138819
C	0.822253	3.189154	-2.517217
H	0.241580	3.802673	-3.210602
C	1.852951	2.410821	-3.306483
O	1.926982	1.207746	-3.325296
C	-0.249061	2.436956	-0.464172
C	-0.834444	1.194402	0.231495
O	-0.103011	3.485470	0.130338
N	-0.001012	0.009240	0.034572
H	-1.781955	0.986867	-0.275405
C	-1.171081	1.449607	1.699695
H	-0.467236	-0.881951	0.010163
H	-1.840636	2.305701	1.759884
H	-1.699415	0.585420	2.104974
O	2.660191	3.221852	-3.994156
H	3.271801	2.676152	-4.506398
H	1.321665	3.867948	-1.824388
S	0.208127	1.748132	2.833946
H	0.598856	2.897212	2.268394
C	1.340664	0.008213	0.076075
O	1.999858	1.052609	0.093636
C	2.021442	-1.339623	0.164883
H	1.337956	-2.141964	-0.115786
H	2.846461	-1.350630	-0.547772
C	2.528458	-1.621440	1.590973
H	2.848806	-2.662080	1.634505
H	1.713749	-1.508643	2.311721
C	3.723726	-0.799472	2.077223
H	4.020544	-1.169151	3.062163
N	3.395307	0.651443	2.233128
H	3.038166	1.011040	1.303015
H	2.605181	0.788390	2.871749
C	4.946544	-0.965906	1.176369
O	5.180603	-1.965479	0.568021
O	5.727872	0.126534	1.201910
H	6.510056	-0.035850	0.655318
H	4.203189	1.186707	2.543817

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	1.443310
N1	C7	1.351216
N1	H2	1.008612
C3	C5	1.513632
C3	H4	1.092872
C3	H18	1.090956
C5	O16	1.335029
C5	O6	1.205497
C7	C8	1.539664
C7	O9	1.214148
C8	C12	1.527765
C8	N10	1.462189
C8	H11	1.094438
N10	C21	1.342318
N10	H13	1.006073
C12	S19	1.810485
C12	H15	1.090966
C12	H14	1.088496
O16	H17	0.966565
S19	H20	1.338993
C21	C23	1.512616
C21	O22	1.235155
C23	C26	1.539551
C23	H24	1.090724
C23	H25	1.090254
C26	C29	1.529946
C26	H28	1.093596
C26	H27	1.089702
C29	C34	1.527914
C29	N31	1.495767
C29	H30	1.093101
N31	H32	1.059231
N31	H33	1.025129
N31	H38	1.017698
C34	O36	1.343336
C34	O35	1.193322
O36	H37	0.967958

Total SCF energy

	Value	Units
Total Energy	-1406.24314879	Eh
Nuclear Repulsion	1893.31780914	Eh
Electronic Energy	-3299.56095793	Eh
One Electron Energy	-5670.85933411	Eh
Two Electron Energy	2371.29837618	Eh
Potential Energy	-2806.91212299	Eh
Kinetic Energy	1400.66897419	Eh
Virial Ratio	2.00397965
Dispersion correction	-0.081691927	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.51715	3.51350	0.99635
y	-5.17265	3.51325	-1.65939
z	5.65334	-4.07416	1.57918
μ [Debye]			6.34947

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24314879	Eh
Final Single Point Energy	-1406.33041825
Nuclear Repulsion	1893.31780914	Eh
Zero point vibrational energy	0.31071596	Eh
Dispersion correction	-0.081691927	Eh


Total enthalpy	-1405.99564429	Eh
Final Gibbs free energy	-1406.06112704	Eh

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