/GSH GSH-H_tt_179_OptFreq

Title:	/GSH GSH-H_tt_179_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302303
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_179_OptFreq
N	-1.306198	2.352450	2.427535
H	-1.934860	2.905579	1.863904
C	-1.289226	2.675525	3.834903
H	-1.525306	1.799925	4.443528
C	-2.323644	3.752408	4.079034
O	-3.015555	4.223564	3.214364
C	-0.619610	1.320476	1.922171
C	-0.848379	1.068698	0.413931
O	0.126911	0.618755	2.589698
N	0.023192	0.003789	-0.033977
H	-0.588927	1.983397	-0.122587
C	-2.301231	0.703630	0.104529
H	-0.372658	-0.925381	-0.023573
H	-2.961066	1.518676	0.396222
H	-2.405119	0.542939	-0.967399
O	-2.365427	4.110117	5.362958
H	-3.040804	4.794749	5.464818
H	-0.310966	3.040125	4.157196
S	-2.749270	-0.816074	0.999558
H	-3.755130	-1.176001	0.196472
C	1.348775	0.137661	0.005207
O	1.892890	1.242356	0.162587
C	2.190173	-1.115563	-0.106866
H	1.644954	-1.917650	-0.604360
H	3.043134	-0.868848	-0.742125
C	2.661342	-1.620039	1.273581
H	3.487727	-2.319837	1.130963
H	1.865010	-2.179812	1.762619
C	3.063676	-0.522680	2.258336
H	2.163563	0.004349	2.591816
N	3.919122	0.525604	1.609625
H	4.738040	0.127535	1.154050
H	3.278420	1.000548	0.893802
C	3.733015	-1.096981	3.497204
O	3.482739	-2.173187	3.946521
O	4.608880	-0.222593	4.033318
H	4.971941	-0.608976	4.842822
H	4.245291	1.197005	2.302837

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	1.444074
N1	C7	1.338569
N1	H2	1.009380
C3	C5	1.513042
C3	H18	1.092611
C3	H4	1.092169
C5	O16	1.333478
C5	O6	1.203488
C7	C8	1.546129
C7	O9	1.222824
C8	C12	1.529635
C8	N10	1.447166
C8	H11	1.091715
N10	C21	1.332902
N10	H13	1.010031
C12	S19	1.819702
C12	H15	1.088873
C12	H14	1.088470
O16	H17	0.967073
S19	H20	1.336506
C21	C23	1.513632
C21	O22	1.241443
C23	C26	1.543415
C23	H25	1.091771
C23	H24	1.090003
C26	C29	1.528336
C26	H27	1.092231
C26	H28	1.089334
C29	C34	1.520733
C29	N31	1.500504
C29	H30	1.095067
N31	H33	1.071669
N31	H38	1.018680
N31	H32	1.018152
C34	O36	1.348745
C34	O35	1.192788
O36	H37	0.967679

Total SCF energy

	Value	Units
Total Energy	-1406.25127095	Eh
Nuclear Repulsion	1817.84309033	Eh
Electronic Energy	-3224.09436127	Eh
One Electron Energy	-5520.60407578	Eh
Two Electron Energy	2296.50971451	Eh
Potential Energy	-2806.91221755	Eh
Kinetic Energy	1400.66094660	Eh
Virial Ratio	2.00399120
Dispersion correction	-0.078759177	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.17983	-3.39139	2.78844
y	-3.12346	3.04664	-0.07682
z	-7.61601	6.58214	-1.03388
μ [Debye]			7.56166

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25127095	Eh
Final Single Point Energy	-1406.33512652
Nuclear Repulsion	1817.84309033	Eh
Zero point vibrational energy	0.31015073	Eh
Dispersion correction	-0.078759177	Eh


Total enthalpy	-1406.00095478	Eh
Final Gibbs free energy	-1406.06738687	Eh

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