/GSH GSH-H_tt_356_OptFreq

Title:	/GSH GSH-H_tt_356_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302138
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_356_OptFreq
N	-1.994260	2.159275	2.002286
H	-2.572481	2.647127	1.330993
C	-2.348018	2.411609	3.378770
H	-2.578296	1.475638	3.895156
C	-3.572470	3.321261	3.370011
O	-4.059585	3.721356	2.351265
C	-1.077961	1.269356	1.632359
C	-0.923695	1.079047	0.107226
O	-0.405583	0.640086	2.455238
N	0.044438	0.048706	-0.174739
H	-0.551958	2.023828	-0.295760
C	-2.252250	0.733855	-0.570271
H	-0.311804	-0.889035	-0.278229
H	-2.970916	1.541971	-0.445841
H	-2.071407	0.600338	-1.635404
O	-4.069847	3.653651	4.563984
H	-3.581506	3.247422	5.287406
H	-1.531684	2.901675	3.917602
S	-2.904669	-0.804891	0.146235
H	-3.733590	-1.110874	-0.856368
C	1.357167	0.240586	0.053638
O	1.816293	1.341969	0.344198
C	2.237215	-0.992904	-0.028810
H	1.639428	-1.901086	0.079143
H	2.681041	-1.018011	-1.026928
C	3.360181	-0.962171	1.006411
H	4.009837	-0.102220	0.826278
H	3.973662	-1.855963	0.899762
C	2.883322	-0.933137	2.460937
H	2.119348	-1.697470	2.625696
N	2.264823	0.386286	2.827981
H	2.498663	0.633368	3.788422
H	2.587640	1.114349	2.180819
C	4.036411	-1.282542	3.402861
O	4.768156	-2.204562	3.213380
O	4.100881	-0.458631	4.466987
H	4.827422	-0.747515	5.037255
H	1.223534	0.387253	2.707258

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	1.443442
N1	C7	1.329814
N1	H2	1.011421
C3	C5	1.525394
C3	H18	1.094032
C3	H4	1.093492
C5	O16	1.335454
C5	O6	1.197999
C7	C8	1.544683
C7	O9	1.234991
C8	C12	1.530757
C8	N10	1.441662
C8	H11	1.092336
N10	C21	1.346191
N10	H13	1.008453
C12	S19	1.818453
C12	H15	1.088595
C12	H14	1.088584
O16	H17	0.962724
S19	H20	1.336394
C21	C23	1.517491
C21	O22	1.228115
C23	C26	1.527639
C23	H25	1.092635
C23	H24	1.092610
C26	C29	1.530975
C26	H27	1.092711
C26	H28	1.089310
C29	C34	1.529352
C29	N31	1.502711
C29	H30	1.093164
N31	H38	1.048264
N31	H33	1.026209
N31	H32	1.018910
C34	O36	1.347349
C34	O35	1.192256
O36	H37	0.967740

Total SCF energy

	Value	Units
Total Energy	-1406.24696262	Eh
Nuclear Repulsion	1801.68920098	Eh
Electronic Energy	-3207.93616360	Eh
One Electron Energy	-5487.14422852	Eh
Two Electron Energy	2279.20806492	Eh
Potential Energy	-2806.90426472	Eh
Kinetic Energy	1400.65730210	Eh
Virial Ratio	2.00399074
Dispersion correction	-0.078914490	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.65408	-3.92982	1.72426
y	-3.16267	2.40610	-0.75657
z	-3.91823	4.93735	1.01912
μ [Debye]			5.44211

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24696262	Eh
Nuclear Repulsion	1801.68920098	Eh
Zero point vibrational energy	0.31003512	Eh
Dispersion correction	-0.078914490	Eh

Report data

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