/GSH GSH-H_tt_111_OptFreq

Title:	/GSH GSH-H_tt_111_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302368
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_111_OptFreq
N	-1.901802	1.305805	-2.654803
H	-2.785736	1.265548	-2.179252
C	-1.864789	1.227071	-4.097649
H	-2.875772	1.328284	-4.493143
C	-1.293001	-0.111282	-4.552508
O	-1.288285	-1.114387	-3.876576
C	-0.764602	1.153820	-1.964280
C	-0.886939	1.025916	-0.442062
O	0.311772	1.059555	-2.551917
N	-0.008593	-0.052642	-0.011674
H	-1.893441	0.666100	-0.218890
C	-0.710251	2.365862	0.311273
H	-0.405682	-0.973690	-0.088558
H	-1.701669	2.762281	0.531262
H	-0.224263	2.170532	1.264448
O	-0.816710	-0.032518	-5.785232
H	-0.406814	-0.877042	-6.019529
H	-1.254491	2.026487	-4.515666
S	0.124088	3.712655	-0.548614
H	1.355540	3.204301	-0.450911
C	1.344624	-0.002872	0.012736
O	1.990865	1.036778	0.003441
C	2.035890	-1.351753	0.018689
H	2.437389	-1.515611	1.021264
H	1.334310	-2.155481	-0.192275
C	3.210471	-1.393289	-0.967019
H	3.547488	-2.428367	-1.046259
H	4.051461	-0.836848	-0.545284
C	3.031704	-0.890941	-2.403026
H	3.932128	-1.167293	-2.953363
N	2.946369	0.615100	-2.496197
H	1.956867	0.931172	-2.346596
H	3.518657	1.059164	-1.779993
C	1.859098	-1.366505	-3.272424
O	1.794629	-1.009184	-4.420223
O	0.963967	-2.115197	-2.650794
H	0.168173	-2.158252	-3.220694
H	3.225329	0.916935	-3.428140

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	1.445467
N1	C7	1.339084
N1	H2	1.004544
C3	C5	1.524804
C3	H4	1.090296
C3	H18	1.089159
C5	O16	1.323883
C5	O6	1.209597
C7	C8	1.532473
C7	O9	1.229953
C8	C12	1.547316
C8	N10	1.456026
C8	H11	1.091934
N10	C21	1.354352
N10	H13	1.005942
C12	S19	1.802603
C12	H14	1.090162
C12	H15	1.087603
O16	H17	0.967538
S19	H20	1.335831
C21	C23	1.515706
C21	O22	1.224167
C23	C26	1.533945
C23	H24	1.092340
C23	H25	1.087520
C26	C29	1.531805
C26	H28	1.093047
C26	H27	1.091442
C29	C34	1.535259
C29	N31	1.511331
C29	H30	1.090873
N31	H32	1.049474
N31	H33	1.018653
N31	H38	1.018548
C34	O36	1.322204
C34	O35	1.203859
O36	H37	0.979759

Total SCF energy

	Value	Units
Total Energy	-1406.24027416	Eh
Nuclear Repulsion	2009.13164914	Eh
Electronic Energy	-3415.37192330	Eh
One Electron Energy	-5901.79098725	Eh
Two Electron Energy	2486.41906394	Eh
Potential Energy	-2806.92676603	Eh
Kinetic Energy	1400.68649187	Eh
Virial Ratio	2.00396504
Dispersion correction	-0.085426574	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.82648	-4.25462	0.57187
y	-2.91327	1.84883	-1.06444
z	6.02409	-5.98243	0.04166
μ [Debye]			3.07315

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24027416	Eh
Final Single Point Energy	-1406.33463111
Nuclear Repulsion	2009.13164914	Eh
Zero point vibrational energy	0.31212117	Eh
Dispersion correction	-0.085426574	Eh


Total enthalpy	-1405.99692751	Eh
Final Gibbs free energy	-1406.06022129	Eh

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