/GSH GSH-H_cc_002_OptFreq

Title:	/GSH GSH-H_cc_002_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303503
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_cc_002_OptFreq
N	-1.999417	-0.778803	-2.008093
H	-2.905202	-0.702140	-2.447416
C	-0.886251	-0.197567	-2.731960
H	-1.231322	0.047448	-3.739754
C	0.262545	-1.172258	-2.900585
O	1.400127	-0.827726	-3.141479
C	-2.143541	-1.022140	-0.644500
C	-0.901374	-1.081164	0.268942
O	-3.237709	-1.286341	-0.212572
N	0.007837	0.021063	0.034619
H	-0.392635	-2.017063	0.022526
C	-1.354043	-1.148745	1.730511
H	-0.364462	0.927434	0.291641
H	-2.080274	-1.947967	1.855558
H	-0.495977	-1.357064	2.367618
O	-0.027324	-2.462781	-2.760463
H	-0.975465	-2.545422	-2.559754
H	-0.486324	0.713121	-2.293328
S	-2.144857	0.390770	2.269916
H	-1.075087	0.919493	2.874621
C	1.377584	-0.000864	0.029143
O	2.015485	1.027660	0.095668
C	2.085956	-1.344384	-0.108605
H	2.126437	-1.810054	0.880898
H	1.514412	-2.026033	-0.738992
C	3.499006	-1.119825	-0.656096
H	4.173673	-0.824611	0.145579
H	3.493098	-0.292651	-1.366544
C	4.090215	-2.349833	-1.344625
H	5.136369	-2.165994	-1.588531
N	3.357761	-2.675278	-2.617926
H	2.893802	-3.583986	-2.474743
H	2.630051	-1.958440	-2.865062
C	3.994384	-3.604604	-0.484236
O	3.313168	-4.548821	-0.795703
O	4.716948	-3.500401	0.619106
H	4.632438	-4.314118	1.137568
H	3.994659	-2.767910	-3.405847

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	1.449468
N1	C7	1.392613
N1	H2	1.009618
C3	C5	1.515978
C3	H4	1.093049
C3	H18	1.087057
C5	O16	1.330078
C5	O6	1.212776
C7	C8	1.542997
C7	O9	1.205640
C8	C12	1.531555
C8	N10	1.447921
C8	H11	1.093363
N10	C21	1.369933
N10	H13	1.013003
C12	S19	1.812857
C12	H15	1.088843
C12	H14	1.087108
O16	H17	0.972669
S19	H20	1.337768
C21	C23	1.525061
C21	O22	1.212108
C23	C26	1.531954
C23	H24	1.094351
C23	H25	1.090273
C26	C29	1.528568
C26	H28	1.090407
C26	H27	1.088581
C29	C34	1.524435
C29	N31	1.504559
C29	H30	1.089828
N31	H33	1.050949
N31	H32	1.030296
N31	H38	1.017369
C34	O36	1.322997
C34	O35	1.205244
O36	H37	0.968545

Total SCF energy

	Value	Units
Total Energy	-1406.22228717	Eh
Nuclear Repulsion	1893.95418883	Eh
Electronic Energy	-3300.17647599	Eh
One Electron Energy	-5670.85501471	Eh
Two Electron Energy	2370.67853872	Eh
Potential Energy	-2806.85051600	Eh
Kinetic Energy	1400.62822883	Eh
Virial Ratio	2.00399396
Dispersion correction	-0.083420398	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.26942	-4.37138	2.89804
y	-2.10941	-0.02222	-2.13164
z	-2.94677	0.61252	-2.33425
μ [Debye]			10.90050

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22228717	Eh
Final Single Point Energy	-1406.31100648
Nuclear Repulsion	1893.95418883	Eh
Zero point vibrational energy	0.31091043	Eh
Dispersion correction	-0.083420398	Eh


Total enthalpy	-1405.97632421	Eh
Final Gibbs free energy	-1406.04161933	Eh

Report data

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