/GSH GSH-H_tt_210_OptFreq

Title:	/GSH GSH-H_tt_210_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302272
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_210_OptFreq
N	-0.788224	2.945268	2.064354
H	-1.171924	3.547798	1.356668
C	-0.611845	3.487225	3.397629
H	-1.127878	2.871786	4.137376
C	-1.130512	4.901306	3.541697
O	-1.062542	5.523896	4.560054
C	-0.375582	1.697467	1.769757
C	-0.658445	1.245255	0.322531
O	0.149447	0.954576	2.577470
N	0.086302	0.033431	0.058416
H	-0.321476	2.023462	-0.365201
C	-2.153941	0.989892	0.100997
H	-0.407153	-0.825334	0.263878
H	-2.725584	1.874569	0.375901
H	-2.337289	0.791730	-0.955707
O	-1.675497	5.386896	2.403553
H	-1.979994	6.285089	2.590558
H	0.443013	3.493604	3.680278
S	-2.788655	-0.463188	0.972951
H	-2.481173	-0.063828	2.213876
C	1.410507	0.024990	0.033498
O	2.071126	1.084098	-0.015264
C	2.116666	-1.311608	0.090414
H	2.691590	-1.290980	1.021234
H	1.398262	-2.123517	0.197594
C	3.032342	-1.634784	-1.106662
H	2.431108	-1.986703	-1.944506
H	3.685777	-2.459144	-0.815726
C	3.886733	-0.493627	-1.656402
H	4.723758	-0.902814	-2.226942
N	4.439115	0.369541	-0.564605
H	3.536462	0.807145	-0.120881
H	4.973315	-0.168565	0.112872
C	3.106949	0.406203	-2.620910
O	2.100127	0.083040	-3.174427
O	3.746157	1.574114	-2.795102
H	3.252271	2.110648	-3.430622
H	5.026137	1.109749	-0.944473

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	1.449982
N1	C7	1.346873
N1	H2	1.005529
C3	C5	1.513075
C3	H18	1.092088
C3	H4	1.091916
C5	O16	1.352101
C5	O6	1.195529
C7	C8	1.542391
C7	O9	1.216529
C8	C12	1.533231
C8	N10	1.446694
C8	H11	1.091847
N10	C21	1.324466
N10	H13	1.011528
C12	S19	1.809588
C12	H15	1.090646
C12	H14	1.088578
O16	H17	0.966664
S19	H20	1.339376
C21	C23	1.512744
C21	O22	1.249202
C23	C26	1.541394
C23	H24	1.094253
C23	H25	1.089398
C26	C29	1.527887
C26	H28	1.091417
C26	H27	1.089638
C29	C34	1.532329
C29	N31	1.497400
C29	H30	1.092502
N31	H32	1.096891
N31	H38	1.018235
N31	H33	1.016810
C34	O36	1.342738
C34	O35	1.193527
O36	H37	0.967304

Total SCF energy

	Value	Units
Total Energy	-1406.24267592	Eh
Nuclear Repulsion	1804.07480889	Eh
Electronic Energy	-3210.31748481	Eh
One Electron Energy	-5492.97002812	Eh
Two Electron Energy	2282.65254331	Eh
Potential Energy	-2806.87252595	Eh
Kinetic Energy	1400.62985003	Eh
Virial Ratio	2.00400736
Dispersion correction	-0.078315259	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	9.13968	-5.32493	3.81475
y	-7.20184	6.10013	-1.10171
z	-4.03065	1.48371	-2.54694
μ [Debye]			11.99044

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24267592	Eh
Nuclear Repulsion	1804.07480889	Eh
Zero point vibrational energy	0.3092029	Eh
Dispersion correction	-0.078315259	Eh

Report data

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