/GSH GSH-H_tt_331_OptFreq

Title:	/GSH GSH-H_tt_331_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302159
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H18N3O6S
Calculation type:	Geometry optimization Minimum
Method:	( Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/GSH GSH-H_tt_331_OptFreq
N	0.414771	2.642827	1.955028
H	0.970601	2.947956	1.171910
C	0.816017	3.033168	3.283096
H	1.158530	4.067687	3.278162
C	1.920470	2.150607	3.844099
O	2.362801	1.163848	3.320067
C	-0.453035	1.657753	1.736116
C	-0.681586	1.260053	0.275247
O	-1.038882	1.057120	2.648615
N	-0.012898	-0.013592	0.050450
H	-0.240921	2.004489	-0.387570
C	-2.171292	1.125268	-0.011816
H	-0.554268	-0.853146	0.171293
H	-2.309644	0.858356	-1.059805
H	-2.607798	0.339381	0.604548
O	2.333880	2.626835	5.024355
H	3.032981	2.049768	5.358309
H	-0.040257	2.970465	3.955266
S	-3.065413	2.671823	0.252216
H	-3.174879	2.556725	1.580620
C	1.344613	-0.080961	0.019271
O	2.049179	0.908610	0.019973
C	1.964378	-1.476130	0.012005
H	1.244450	-2.222852	-0.336589
H	2.769429	-1.434749	-0.720497
C	2.568862	-1.831538	1.388935
H	2.822512	-0.915356	1.926703
H	3.503125	-2.384704	1.260385
C	1.660991	-2.661109	2.306067
H	2.134632	-2.816103	3.273535
N	1.360897	-4.007001	1.688742
H	0.412292	-3.896787	1.280231
H	2.033776	-4.264830	0.968808
C	0.290065	-2.001847	2.459206
O	-0.642252	-2.410341	1.789121
O	0.323481	-1.001872	3.273325
H	-0.401089	-0.316575	3.119559
H	1.323573	-4.751653	2.383250

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	1.441225
N1	C7	1.330932
N1	H2	1.007633
C3	C5	1.521005
C3	H18	1.090390
C3	H4	1.089756
C5	O16	1.338172
C5	O6	1.201649
C7	C8	1.531189
C7	O9	1.239609
C8	C12	1.523088
C8	N10	1.455970
C8	H11	1.089815
N10	C21	1.359539
N10	H13	1.006248
C12	S19	1.805823
C12	H14	1.090259
C12	H15	1.089982
O16	H17	0.966061
S19	H20	1.337867
C21	C23	1.526649
C21	O22	1.214769
C23	C26	1.545203
C23	H24	1.094261
C23	H25	1.089210
C26	C29	1.534128
C26	H28	1.093328
C26	H27	1.092210
C29	C34	1.528894
C29	N31	1.510818
C29	H30	1.088280
N31	H32	1.038691
N31	H38	1.018941
N31	H33	1.018600
C34	O36	1.289906
C34	O35	1.218645
O36	H37	1.009097

Total SCF energy

	Value	Units
Total Energy	-1406.23264257	Eh
Nuclear Repulsion	1947.73603567	Eh
Electronic Energy	-3353.96867824	Eh
One Electron Energy	-5780.13288198	Eh
Two Electron Energy	2426.16420375	Eh
Potential Energy	-2806.88331808	Eh
Kinetic Energy	1400.65067551	Eh
Virial Ratio	2.00398527
Dispersion correction	-0.082514329	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.34728	-3.20434	2.14294
y	-11.89227	6.83706	-5.05521
z	-2.74512	3.12005	0.37493
μ [Debye]			13.98866

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23264257	Eh
Nuclear Repulsion	1947.73603567	Eh
Zero point vibrational energy	0.31018957	Eh
Dispersion correction	-0.082514329	Eh

Report data

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