/GSH GSH-H_tt_209_OptFreq

Title:	/GSH GSH-H_tt_209_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302273
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_209_OptFreq
N	-0.130576	3.131061	1.798463
H	-0.554238	3.677975	1.067386
C	0.446103	3.841865	2.938408
H	1.433111	3.421331	3.142850
C	-0.417435	3.775176	4.203926
O	-0.777162	4.757197	4.779621
C	-0.044884	1.817494	1.644316
C	-0.650919	1.224634	0.364272
O	0.448003	1.083337	2.519635
N	0.015726	-0.017785	0.053489
H	-0.499424	1.934731	-0.451240
C	-2.154466	0.990273	0.539460
H	-0.468226	-0.859300	0.329610
H	-2.643944	1.933820	0.777294
H	-2.556708	0.616844	-0.401000
O	-0.723557	2.540140	4.631640
H	-0.309617	1.870348	4.066091
H	0.556128	4.888747	2.670640
S	-2.460232	-0.226444	1.858078
H	-3.668956	-0.602492	1.428927
C	1.369132	-0.019327	0.005786
O	2.008319	1.019252	-0.067286
C	2.055358	-1.363389	0.127153
H	1.485747	-2.007103	0.804665
H	2.031145	-1.861667	-0.844796
C	3.514217	-1.227160	0.566770
H	4.103196	-0.793013	-0.239512
H	3.910349	-2.228247	0.744543
C	3.789109	-0.364740	1.810912
H	4.678180	-0.760525	2.308829
N	2.687808	-0.395738	2.829277
H	1.816244	0.103875	2.517689
H	2.453852	-1.346845	3.105696
C	4.079234	1.118651	1.587578
O	3.630261	1.969141	2.311160
O	4.957654	1.306187	0.616137
H	5.136664	2.253206	0.533465
H	2.985300	0.127346	3.654160

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	1.461942
N1	C7	1.325354
N1	H2	1.006518
C3	C5	1.533519
C3	H4	1.092168
C3	H18	1.086171
C5	O16	1.342372
C5	O6	1.193815
C7	C8	1.535342
C7	O9	1.244230
C8	C12	1.531754
C8	N10	1.443817
C8	H11	1.091901
N10	C21	1.354247
N10	H13	1.009257
C12	S19	1.820068
C12	H14	1.089236
C12	H15	1.088904
O16	H17	0.969440
S19	H20	1.336636
C21	C23	1.513981
C21	O22	1.221698
C23	C26	1.529736
C23	H24	1.094462
C23	H25	1.092498
C26	C29	1.538578
C26	H28	1.091192
C26	H27	1.088793
C29	C34	1.527907
C29	N31	1.500297
C29	H30	1.093167
N31	H32	1.051819
N31	H38	1.021054
N31	H33	1.017717
C34	O36	1.323060
C34	O35	1.203529
O36	H37	0.967328

Total SCF energy

	Value	Units
Total Energy	-1406.23384370	Eh
Nuclear Repulsion	1938.55262152	Eh
Electronic Energy	-3344.78646522	Eh
One Electron Energy	-5760.54847820	Eh
Two Electron Energy	2415.76201298	Eh
Potential Energy	-2806.90154891	Eh
Kinetic Energy	1400.66770521	Eh
Virial Ratio	2.00397392
Dispersion correction	-0.083156938	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.81886	-1.80720	2.01165
y	-9.96163	6.91313	-3.04850
z	-6.56715	4.66348	-1.90367
μ [Debye]			10.46902

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2338437	Eh
Nuclear Repulsion	1938.55262152	Eh
Zero point vibrational energy	0.31125926	Eh
Dispersion correction	-0.083156938	Eh

Report data

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