/GSH GSH-H_tt_281_OptFreq

Title:	/GSH GSH-H_tt_281_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302207
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_281_OptFreq
N	-1.068892	3.184561	-1.548942
H	-1.749019	3.489598	-0.875974
C	-0.937781	3.907388	-2.797996
H	-1.496036	4.840921	-2.719937
C	-1.458145	3.151429	-4.012489
O	-1.013687	3.294498	-5.114830
C	-0.453595	2.003950	-1.389785
C	-0.742367	1.261500	-0.073382
O	0.265541	1.543712	-2.271261
N	0.011642	0.025968	-0.021894
H	-1.795874	0.971714	-0.103138
C	-0.526749	2.142875	1.164424
H	-0.488663	-0.837162	-0.137143
H	0.470516	2.575064	1.151251
H	-1.267292	2.941353	1.175259
O	-2.496798	2.351613	-3.713245
H	-2.786687	1.938558	-4.537657
H	0.104782	4.149628	-2.995551
S	-0.758889	1.106589	2.635064
H	-0.889437	2.113429	3.504934
C	1.357850	-0.007986	0.007794
O	2.045659	1.005164	0.071539
C	1.994039	-1.384729	-0.086155
H	2.199461	-1.718684	0.933741
H	1.301353	-2.107346	-0.524038
C	3.311433	-1.336588	-0.859448
H	3.782786	-2.319087	-0.835316
H	3.993952	-0.637869	-0.373334
C	3.185465	-0.947357	-2.339558
H	4.166923	-1.035387	-2.806239
N	2.718592	0.463392	-2.521044
H	1.675613	0.564129	-2.511115
H	3.028964	1.043934	-1.735429
C	2.204096	-1.845706	-3.080264
O	1.143654	-1.465678	-3.494251
O	2.672594	-3.088519	-3.168238
H	2.026549	-3.635905	-3.637190
H	3.041101	0.855526	-3.402963

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	1.449070
N1	C7	1.340807
N1	H2	1.004244
C3	C5	1.522250
C3	H4	1.090516
C3	H18	1.088414
C5	O16	1.344638
C5	O6	1.197150
C7	C8	1.538681
C7	O9	1.227182
C8	C12	1.534756
C8	N10	1.448351
C8	H11	1.093041
N10	C21	1.346963
N10	H13	1.004281
C12	S19	1.813990
C12	H15	1.089077
C12	H14	1.086967
O16	H17	0.966595
S19	H20	1.336953
C21	C23	1.519534
C21	O22	1.226221
C23	C26	1.528341
C23	H24	1.092663
C23	H25	1.092580
C26	C29	1.535609
C26	H28	1.091030
C26	H27	1.089982
C29	C34	1.522748
C29	N31	1.497037
C29	H30	1.090321
N31	H32	1.047880
N31	H33	1.024964
N31	H38	1.017626
C34	O36	1.331095
C34	O35	1.200143
O36	H37	0.967947

Total SCF energy

	Value	Units
Total Energy	-1406.24821330	Eh
Nuclear Repulsion	1876.96592895	Eh
Electronic Energy	-3283.21414225	Eh
One Electron Energy	-5638.51226891	Eh
Two Electron Energy	2355.29812666	Eh
Potential Energy	-2806.91664434	Eh
Kinetic Energy	1400.66843104	Eh
Virial Ratio	2.00398366
Dispersion correction	-0.080649367	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.10389	-4.83078	1.27312
y	-0.88979	-0.12935	-1.01914
z	4.58172	-4.61190	-0.03018
μ [Debye]			4.14585

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2482133	Eh
Final Single Point Energy	-1406.33367745
Nuclear Repulsion	1876.96592895	Eh
Zero point vibrational energy	0.3104259	Eh
Dispersion correction	-0.080649367	Eh


Total enthalpy	-1405.999034	Eh
Final Gibbs free energy	-1406.0650636	Eh

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