/GSH GSH-H_tt_343_OptFreq

Title:	/GSH GSH-H_tt_343_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302149
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_343_OptFreq
N	-2.299634	0.430536	2.074219
H	-2.881574	0.115350	1.307557
C	-2.406249	-0.251135	3.344669
H	-2.230073	0.429455	4.175671
C	-1.386470	-1.384056	3.399979
O	-0.816979	-1.822526	2.427681
C	-1.130646	1.009645	1.763015
C	-0.786748	1.212066	0.278531
O	-0.283724	1.259120	2.622469
N	0.003100	0.028855	-0.062363
H	-0.106754	2.061274	0.235058
C	-1.930047	1.466083	-0.701371
H	-0.450392	-0.863739	0.067171
H	-2.581964	2.239406	-0.296644
H	-1.503151	1.826588	-1.635707
O	-1.182682	-1.820016	4.637145
H	-0.511758	-2.519699	4.612814
H	-3.407180	-0.668978	3.455065
S	-2.905260	-0.036538	-1.039743
H	-4.035858	0.582323	-1.392564
C	1.352138	0.036542	0.020345
O	2.007165	1.076994	0.056916
C	2.026608	-1.311709	0.183458
H	1.285405	-2.108313	0.258687
H	2.646548	-1.503353	-0.693504
C	2.908738	-1.304498	1.447178
H	3.849925	-0.783204	1.260909
H	3.158157	-2.335477	1.698468
C	2.197246	-0.662256	2.653276
H	1.126325	-0.827709	2.572106
N	2.407027	0.827210	2.685395
H	3.157759	1.084731	3.323357
H	2.602153	1.153527	1.720559
C	2.616351	-1.294015	3.969303
O	2.098635	-2.277290	4.414219
O	3.636244	-0.637969	4.547339
H	3.878356	-1.090088	5.368164
H	1.511135	1.277440	2.936129

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	1.445713
N1	C7	1.341174
N1	H2	1.012802
C3	C5	1.525293
C3	H18	1.090249
C3	H4	1.088488
C5	O16	1.327468
C5	O6	1.209107
C7	C8	1.537183
C7	O9	1.232143
C8	C12	1.527045
C8	N10	1.462893
C8	H11	1.088777
N10	C21	1.351593
N10	H13	1.009534
C12	S19	1.823021
C12	H14	1.089416
C12	H15	1.088663
O16	H17	0.969684
S19	H20	1.336310
C21	C23	1.516343
C21	O22	1.230016
C23	C26	1.541166
C23	H25	1.090924
C23	H24	1.090697
C26	C29	1.540574
C26	H27	1.091914
C26	H28	1.090080
C29	C34	1.518781
C29	N31	1.504509
C29	H30	1.086662
N31	H33	1.037047
N31	H38	1.033536
N31	H32	1.018288
C34	O36	1.343393
C34	O35	1.197000
O36	H37	0.967876

Total SCF energy

	Value	Units
Total Energy	-1406.24771719	Eh
Nuclear Repulsion	1964.68804502	Eh
Electronic Energy	-3370.93576221	Eh
One Electron Energy	-5812.51905028	Eh
Two Electron Energy	2441.58328807	Eh
Potential Energy	-2806.93311604	Eh
Kinetic Energy	1400.68539885	Eh
Virial Ratio	2.00397114
Dispersion correction	-0.084959579	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.97408	-2.17512	0.79896
y	2.67166	-2.08588	0.58578
z	-3.15313	3.77792	0.62479
μ [Debye]			2.97710

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24771719	Eh
Nuclear Repulsion	1964.68804502	Eh
Zero point vibrational energy	0.31162672	Eh
Dispersion correction	-0.084959579	Eh

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