/GSH GSH-H_tt_226_OptFreq

Title:	/GSH GSH-H_tt_226_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302256
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_226_OptFreq
N	0.219425	2.288077	1.975032
H	1.030058	2.273565	1.374249
C	0.385797	2.626142	3.360275
H	0.441977	3.710111	3.514960
C	1.647676	2.009647	3.937057
O	2.449249	1.391605	3.275083
C	-0.919773	1.696095	1.525981
C	-0.820367	1.189608	0.074852
O	-1.916649	1.563000	2.205577
N	0.015278	-0.005441	0.040764
H	-0.330420	1.957418	-0.527742
C	-2.196422	0.881396	-0.516149
H	-0.494304	-0.877455	0.119788
H	-2.871597	1.708950	-0.309927
H	-2.105857	0.779343	-1.597853
O	1.865768	2.202725	5.232708
H	1.148273	2.691329	5.652851
H	-0.489437	2.264881	3.906670
S	-2.936474	-0.669212	0.052370
H	-3.150248	-0.273991	1.312411
C	1.343350	0.000617	-0.007025
O	1.995306	1.061905	-0.058363
C	2.033726	-1.345812	0.019573
H	1.291441	-2.144167	0.023578
H	2.598753	-1.450319	-0.909102
C	2.954222	-1.540685	1.237597
H	3.158176	-2.606930	1.330280
H	2.446385	-1.231304	2.154244
C	4.321848	-0.858996	1.186353
H	4.903880	-1.183140	2.053064
N	4.212263	0.627537	1.262465
H	3.462444	0.940963	0.581537
H	3.862649	0.917240	2.184310
C	5.130746	-1.278035	-0.038991
O	5.044708	-2.355664	-0.545766
O	5.971008	-0.306198	-0.435918
H	6.495332	-0.633169	-1.180832
H	5.102920	1.074324	1.057267

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	1.435572
N1	C7	1.360096
N1	H2	1.009097
C3	C5	1.518250
C3	H4	1.096391
C3	H18	1.093202
C5	O16	1.327989
C5	O6	1.209423
C7	C8	1.540190
C7	O9	1.213807
C8	C12	1.528988
C8	N10	1.458632
C8	H11	1.092108
N10	C21	1.328945
N10	H13	1.013078
C12	S19	1.809772
C12	H15	1.090275
C12	H14	1.087766
O16	H17	0.964393
S19	H20	1.337760
C21	C23	1.513340
C21	O22	1.246601
C23	C26	1.539114
C23	H25	1.092069
C23	H24	1.090126
C26	C29	1.528963
C26	H28	1.092638
C26	H27	1.089525
C29	C34	1.526885
C29	N31	1.492509
C29	H30	1.093169
N31	H32	1.060249
N31	H33	1.027597
N31	H38	1.017347
C34	O36	1.344641
C34	O35	1.193946
O36	H37	0.967844

Total SCF energy

	Value	Units
Total Energy	-1406.25852243	Eh
Nuclear Repulsion	1851.64572806	Eh
Electronic Energy	-3257.90425049	Eh
One Electron Energy	-5587.25007061	Eh
Two Electron Energy	2329.34582012	Eh
Potential Energy	-2806.92759818	Eh
Kinetic Energy	1400.66907575	Eh
Virial Ratio	2.00399055
Dispersion correction	-0.079953577	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.74601	-0.12291	2.62311
y	0.64997	0.32052	0.97050
z	0.21031	0.40951	0.61982
μ [Debye]			7.28158

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25852243	Eh
Nuclear Repulsion	1851.64572806	Eh
Zero point vibrational energy	0.31119408	Eh
Dispersion correction	-0.079953577	Eh

Report data

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