/GSH GSH-H_tc_205_OptFreq

Title:	/GSH GSH-H_tc_205_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302643
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_tc_205_OptFreq
N	-2.099507	1.175137	-2.597648
H	-2.033669	1.154218	-3.604632
C	-3.366749	0.785469	-2.024955
H	-3.630655	1.406492	-1.164290
C	-3.367942	-0.682753	-1.578199
O	-2.359366	-1.322044	-1.456667
C	-0.897736	1.053349	-1.988874
C	-0.859245	1.033484	-0.455097
O	0.132151	1.014337	-2.654621
N	0.035336	-0.030953	-0.029391
H	-1.834900	0.765710	-0.058486
C	-0.531009	2.428560	0.078070
H	-0.384996	-0.946233	-0.072088
H	0.435674	2.764267	-0.281964
H	-1.309842	3.106465	-0.274047
O	-4.558068	-1.207574	-1.282244
H	-5.282871	-0.593050	-1.440563
H	-4.142088	0.949458	-2.774682
S	-0.556826	2.355110	1.888757
H	-0.540024	3.677095	2.086893
C	1.385076	0.019909	-0.044682
O	2.034864	1.060498	-0.069851
C	2.075260	-1.326493	-0.145918
H	3.025784	-1.264984	0.384910
H	1.476974	-2.112461	0.317432
C	2.299023	-1.690906	-1.624743
H	1.349532	-1.673429	-2.168630
H	2.675260	-2.711832	-1.678547
C	3.317747	-0.813080	-2.357299
H	4.250143	-0.780183	-1.787027
N	2.861415	0.597034	-2.535897
H	1.842554	0.662499	-2.732727
H	2.966712	1.108148	-1.647151
C	3.666393	-1.321281	-3.754204
O	3.684474	-0.601109	-4.716658
O	3.973888	-2.613325	-3.754081
H	4.225226	-2.873994	-4.651883
H	3.368756	1.021594	-3.313703

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	1.444202
N1	C7	1.352661
N1	H2	1.009351
C3	C5	1.534688
C3	H4	1.093645
C3	H18	1.090932
C5	O16	1.333951
C5	O6	1.200287
C7	C8	1.534388
C7	O9	1.226951
C8	C12	1.529131
C8	N10	1.454141
C8	H11	1.086695
N10	C21	1.350785
N10	H13	1.008087
C12	S19	1.812360
C12	H15	1.090927
C12	H14	1.084804
O16	H17	0.963350
S19	H20	1.336856
C21	C23	1.516378
C21	O22	1.227063
C23	C26	1.539412
C23	H25	1.091048
C23	H24	1.090439
C26	C29	1.531344
C26	H27	1.094373
C26	H28	1.089376
C29	C34	1.526816
C29	N31	1.492835
C29	H30	1.093460
N31	H32	1.039762
N31	H33	1.030628
N31	H38	1.021092
C34	O36	1.328131
C34	O35	1.202203
O36	H37	0.968074

Total SCF energy

	Value	Units
Total Energy	-1406.24091498	Eh
Nuclear Repulsion	1871.09932147	Eh
Electronic Energy	-3277.34023645	Eh
One Electron Energy	-5626.42314482	Eh
Two Electron Energy	2349.08290837	Eh
Potential Energy	-2806.90991506	Eh
Kinetic Energy	1400.66900008	Eh
Virial Ratio	2.00397804
Dispersion correction	-0.081347304	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.11311	-1.35165	-0.23854
y	1.19101	-1.23643	-0.04542
z	-0.13964	-1.44091	-1.58055
μ [Debye]			4.06457

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24091498	Eh
Final Single Point Energy	-1406.32735131
Nuclear Repulsion	1871.09932147	Eh
Zero point vibrational energy	0.31130087	Eh
Dispersion correction	-0.081347304	Eh


Total enthalpy	-1405.99194705	Eh
Final Gibbs free energy	-1406.05753551	Eh

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