/GSH GSH-H_tt_006_OptFreq

Title:	/GSH GSH-H_tt_006_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302472
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_006_OptFreq
N	-2.353179	0.321529	2.103779
H	-2.937253	0.167272	1.291387
C	-2.640721	-0.443708	3.292067
H	-2.282115	0.075141	4.180751
C	-1.970195	-1.808679	3.226395
O	-1.258407	-2.182682	2.327720
C	-1.110827	0.762548	1.879118
C	-0.740550	1.186816	0.450948
O	-0.244543	0.759640	2.758821
N	0.046773	0.070903	-0.066659
H	-0.046215	2.020309	0.556307
C	-1.846138	1.638768	-0.500557
H	-0.381783	-0.840893	0.001524
H	-2.435621	2.425011	-0.025892
H	-1.378651	2.074387	-1.382225
O	-2.273072	-2.541069	4.297699
H	-1.852541	-3.407342	4.211790
H	-3.716866	-0.578522	3.396168
S	-3.047305	0.390134	-1.031030
H	-2.197815	-0.385268	-1.714492
C	1.403048	0.115543	0.007685
O	2.019339	1.170565	0.100178
C	2.104528	-1.219438	0.124844
H	1.585594	-1.987074	-0.451648
H	3.113438	-1.116562	-0.274872
C	2.120883	-1.655523	1.601838
H	2.517743	-2.668795	1.660387
H	1.101292	-1.695205	1.991337
C	2.974361	-0.812257	2.556716
H	2.916316	-1.268974	3.547271
N	2.500373	0.598324	2.693289
H	2.999386	1.076422	3.440017
H	2.686755	1.100312	1.809522
C	4.450314	-0.732029	2.180991
O	5.059682	0.301150	2.153234
O	4.956924	-1.936484	1.922849
H	5.899958	-1.839055	1.726913
H	1.466418	0.658909	2.835708

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	1.442323
N1	C7	1.337314
N1	H2	1.012383
C3	C5	1.522190
C3	H4	1.089753
C3	H18	1.089541
C5	O16	1.332600
C5	O6	1.205876
C7	C8	1.535180
C7	O9	1.234639
C8	C12	1.527071
C8	N10	1.460499
C8	H11	1.089914
N10	C21	1.359044
N10	H13	1.009793
C12	S19	1.811985
C12	H14	1.091318
C12	H15	1.088874
O16	H17	0.966776
S19	H20	1.337909
C21	C23	1.512605
C21	O22	1.225333
C23	C26	1.540113
C23	H24	1.091284
C23	H25	1.090071
C26	C29	1.533400
C26	H28	1.092177
C26	H27	1.089792
C29	C34	1.525137
C29	N31	1.494341
C29	H30	1.092318
N31	H38	1.045474
N31	H33	1.033332
N31	H32	1.017445
C34	O36	1.331917
C34	O35	1.199816
O36	H37	0.968089

Total SCF energy

	Value	Units
Total Energy	-1406.25708748	Eh
Nuclear Repulsion	1897.35662840	Eh
Electronic Energy	-3303.61371587	Eh
One Electron Energy	-5678.26916126	Eh
Two Electron Energy	2374.65544539	Eh
Potential Energy	-2806.94211153	Eh
Kinetic Energy	1400.68502406	Eh
Virial Ratio	2.00397810
Dispersion correction	-0.082445812	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.26129	-0.73716	0.52414
y	-1.12727	0.15651	-0.97076
z	0.35688	0.73738	1.09425
μ [Debye]			3.94960

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25708748	Eh
Final Single Point Energy	-1406.34550484
Nuclear Repulsion	1897.3566284	Eh
Zero point vibrational energy	0.31185529	Eh
Dispersion correction	-0.082445812	Eh


Total enthalpy	-1406.00968885	Eh
Final Gibbs free energy	-1406.07471864	Eh

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