/GSH GSH-H_cc_039_OptFreq

Title:	/GSH GSH-H_cc_039_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303466
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_039_OptFreq
N	-0.737747	-2.584022	1.550959
H	-0.498888	-3.499389	1.900485
C	-1.092353	-1.575070	2.511742
H	-1.742430	-0.822070	2.063282
C	0.107971	-0.858830	3.137534
O	1.248881	-1.091144	2.860341
C	-0.656765	-2.485580	0.193280
C	-0.971840	-1.121216	-0.434648
O	-0.378143	-3.444263	-0.494366
N	-0.026933	-0.074457	-0.057130
H	-1.931407	-0.809476	-0.009334
C	-1.204946	-1.214713	-1.947802
H	-0.391655	0.866724	-0.100120
H	-1.908836	-2.020243	-2.149810
H	-1.669257	-0.283627	-2.277639
O	-0.202501	0.081046	4.042962
H	-1.151069	0.138764	4.199041
H	-1.670111	-2.038811	3.316588
S	0.248507	-1.410092	-2.997999
H	0.460945	-2.703471	-2.732680
C	1.322923	-0.076099	-0.033137
O	1.885163	1.030932	0.026691
C	2.086889	-1.376622	-0.027301
H	1.668092	-1.998859	0.759297
H	1.903399	-1.887439	-0.969710
C	3.586944	-1.270321	0.250091
H	3.970053	-2.289413	0.294084
H	3.759034	-0.828939	1.235276
C	4.440514	-0.523146	-0.783529
H	5.484245	-0.824472	-0.675864
N	4.363268	0.954051	-0.550366
H	3.324876	1.144615	-0.283646
H	4.962034	1.230724	0.223367
C	4.042672	-0.877958	-2.212324
O	3.891310	-2.005564	-2.574013
O	3.906775	0.207254	-2.992853
H	3.649957	-0.080631	-3.880527
H	4.620895	1.481490	-1.382180

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	1.437649
N1	C7	1.363650
N1	H2	1.008523
C3	C5	1.531468
C3	H18	1.093909
C3	H4	1.091204
C5	O16	1.341477
C5	O6	1.196863
C7	C8	1.534619
C7	O9	1.212254
C8	C12	1.533856
C8	N10	1.459820
C8	H11	1.094917
N10	C21	1.350070
N10	H13	1.010293
C12	S19	1.803777
C12	H15	1.091466
C12	H14	1.088645
O16	H17	0.963054
S19	H20	1.337293
C21	C23	1.508323
C21	O22	1.243065
C23	C26	1.529186
C23	H25	1.087537
C23	H24	1.086879
C26	C29	1.534673
C26	H28	1.093171
C26	H27	1.089613
C29	C34	1.525000
C29	N31	1.497479
C29	H30	1.091679
N31	H32	1.088904
N31	H38	1.018076
N31	H33	1.016726
C34	O36	1.343644
C34	O35	1.193828
O36	H37	0.967883

Total SCF energy

	Value	Units
Total Energy	-1406.22667560	Eh
Nuclear Repulsion	1931.63328779	Eh
Electronic Energy	-3337.85996339	Eh
One Electron Energy	-5747.75136169	Eh
Two Electron Energy	2409.89139830	Eh
Potential Energy	-2806.88342497	Eh
Kinetic Energy	1400.65674938	Eh
Virial Ratio	2.00397665
Dispersion correction	-0.084463729	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.29733	0.39224	0.68957
y	2.43201	-0.26273	2.16928
z	3.05405	-2.16082	0.89323
μ [Debye]			6.21527

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2266756	Eh
Final Single Point Energy	-1406.31594199
Nuclear Repulsion	1931.63328779	Eh
Zero point vibrational energy	0.30999103	Eh
Dispersion correction	-0.084463729	Eh


Total enthalpy	-1405.98254518	Eh
Final Gibbs free energy	-1406.04773352	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License