/GSH GSH-H_tt_039_OptFreq

Title:	/GSH GSH-H_tt_039_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302439
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_039_OptFreq
N	-0.842118	3.544017	0.054891
H	-1.462815	3.527636	0.857926
C	-0.375618	4.835292	-0.394065
H	0.713992	4.862356	-0.465140
C	-0.828300	5.883294	0.598919
O	-1.462967	5.643505	1.590942
C	-0.548912	2.425240	-0.609540
C	-1.181184	1.124997	-0.059686
O	0.143940	2.408945	-1.622401
N	-0.578710	-0.029266	-0.709130
H	-2.223294	1.132644	-0.391230
C	-1.163546	1.001693	1.474634
H	-1.073926	-0.431981	-1.486102
H	-1.202092	-0.053971	1.736550
H	-0.251280	1.425843	1.884318
O	-0.429183	7.103150	0.228574
H	-0.748161	7.736781	0.885607
H	-0.766857	5.084230	-1.383652
S	-2.613352	1.854080	2.164430
H	-2.069986	2.193701	3.337312
C	0.698277	-0.385575	-0.542443
O	1.422816	0.174466	0.294260
C	1.181913	-1.529175	-1.414259
H	0.831702	-2.456522	-0.952777
H	0.700026	-1.454797	-2.388113
C	2.703604	-1.625994	-1.602953
H	2.883467	-2.291708	-2.446061
H	3.164773	-2.104169	-0.734728
C	3.454692	-0.310586	-1.872992
H	4.358808	-0.504586	-2.451649
N	3.867340	0.304066	-0.566072
H	2.977432	0.302617	0.018602
H	4.597924	-0.237459	-0.111230
C	2.590695	0.688494	-2.646522
O	1.905900	0.342244	-3.563087
O	2.682901	1.921812	-2.148908
H	1.843550	2.398868	-2.320415
H	4.175436	1.266371	-0.696541

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	1.444498
N1	C7	1.333829
N1	H2	1.015085
C3	C5	1.513026
C3	H18	1.092850
C3	H4	1.092261
C5	O16	1.335851
C5	O6	1.201836
C7	C8	1.546848
C7	O9	1.227272
C8	C12	1.539368
C8	N10	1.455017
C8	H11	1.093606
N10	C21	1.336202
N10	H13	1.005537
C12	S19	1.817779
C12	H14	1.088353
C12	H15	1.086266
O16	H17	0.966917
S19	H20	1.336503
C21	C23	1.517164
C21	O22	1.240433
C23	C26	1.536399
C23	H24	1.093428
C23	H25	1.089100
C26	C29	1.538620
C26	H28	1.093226
C26	H27	1.089200
C29	C34	1.530686
C29	N31	1.502037
C29	H30	1.090828
N31	H32	1.064792
N31	H38	1.018811
N31	H33	1.016801
C34	O36	1.333115
C34	O35	1.195376
O36	H37	0.980565

Total SCF energy

	Value	Units
Total Energy	-1406.23413245	Eh
Nuclear Repulsion	1912.30491619	Eh
Electronic Energy	-3318.53904864	Eh
One Electron Energy	-5709.16301396	Eh
Two Electron Energy	2390.62396532	Eh
Potential Energy	-2806.88592435	Eh
Kinetic Energy	1400.65179189	Eh
Virial Ratio	2.00398553
Dispersion correction	-0.080932415	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	9.32704	-6.05134	3.27570
y	-11.46958	9.31905	-2.15053
z	-0.03114	0.23455	0.20341
μ [Debye]			9.97357

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23413245	Eh
Final Single Point Energy	-1406.33257293
Nuclear Repulsion	1912.30491619	Eh
Zero point vibrational energy	0.30981805	Eh
Dispersion correction	-0.080932415	Eh


Total enthalpy	-1405.98949297	Eh
Final Gibbs free energy	-1406.05384967	Eh

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