/GSH GSH-H_tt_237_OptFreq

Title:	/GSH GSH-H_tt_237_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302247
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_237_OptFreq
N	1.153507	2.262706	-1.742764
H	1.630348	2.464903	-0.883474
C	1.629030	2.814664	-2.988962
H	0.880319	3.464776	-3.442938
C	1.987572	1.810024	-4.068695
O	1.905425	2.028775	-5.235840
C	0.032042	1.499630	-1.738173
C	-0.545917	1.052299	-0.381917
O	-0.498300	1.142364	-2.770862
N	-0.155473	-0.349492	-0.174566
H	-1.621961	1.039624	-0.548710
C	-0.268881	1.943716	0.826087
H	-0.848800	-1.049184	-0.378991
H	-0.705308	1.471137	1.707198
H	0.792846	2.059201	1.030632
O	2.507732	0.619486	-3.609664
H	2.690731	0.114358	-4.415142
H	2.520436	3.413786	-2.793414
S	-1.095725	3.544904	0.694143
H	-0.335707	4.052709	-0.281999
C	1.108886	-0.743588	-0.021041
O	2.028696	0.068505	0.170781
C	1.399838	-2.220312	-0.178350
H	2.025068	-2.539977	0.657872
H	0.477470	-2.800197	-0.137871
C	2.097682	-2.505924	-1.521566
H	1.587933	-1.977017	-2.333390
H	2.013732	-3.571402	-1.736248
C	3.599426	-2.196836	-1.566919
H	4.095834	-2.682736	-0.725035
N	3.876608	-0.733555	-1.458573
H	3.334289	-0.353447	-0.629034
H	4.872576	-0.544778	-1.377259
C	4.199542	-2.793906	-2.836868
O	4.224650	-3.967873	-3.042349
O	4.664710	-1.851064	-3.680536
H	5.041392	-2.297111	-4.453533
H	3.513972	-0.219633	-2.275232

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	1.443534
N1	C7	1.356462
N1	H2	1.003315
C3	C5	1.517787
C3	H18	1.091692
C3	H4	1.090554
C5	O16	1.377917
C5	O6	1.190306
C7	C8	1.540640
C7	O9	1.214639
C8	C12	1.526646
C8	N10	1.469850
C8	H11	1.088968
N10	C21	1.333224
N10	H13	1.006012
C12	S19	1.806899
C12	H14	1.090943
C12	H15	1.087400
O16	H17	0.968214
S19	H20	1.337291
C21	C23	1.513312
C21	O22	1.241910
C23	C26	1.540386
C23	H24	1.091955
C23	H25	1.090260
C26	C29	1.533893
C26	H27	1.094826
C26	H28	1.090128
C29	C34	1.526238
C29	N31	1.493238
C29	H30	1.091462
N31	H32	1.061474
N31	H38	1.030802
N31	H33	1.016957
C34	O36	1.348001
C34	O35	1.192079
O36	H37	0.968696

Total SCF energy

	Value	Units
Total Energy	-1406.23267782	Eh
Nuclear Repulsion	1857.03798284	Eh
Electronic Energy	-3263.27066065	Eh
One Electron Energy	-5597.46959705	Eh
Two Electron Energy	2334.19893639	Eh
Potential Energy	-2807.71187349	Eh
Kinetic Energy	1401.47919567	Eh
Virial Ratio	2.00339176
Dispersion correction	-0.080562368	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.54375	-0.97033	2.57342
y	-4.63646	2.88869	-1.74776
z	6.31121	-5.00681	1.30440
μ [Debye]			8.57405

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23267782	Eh
Nuclear Repulsion	1857.03798284	Eh
Zero point vibrational energy	0.31026665	Eh
Dispersion correction	-0.080562368	Eh

Report data

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