/GSH GSH-H_tt_359_OptFreq

Title:	/GSH GSH-H_tt_359_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302136
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_359_OptFreq
N	0.262442	2.403540	1.859988
H	1.033634	2.463849	1.212776
C	0.302029	3.143551	3.094958
H	0.072727	4.205172	2.956720
C	1.646179	3.050182	3.773863
O	2.595922	2.408327	3.372906
C	-0.891287	1.816733	1.437166
C	-0.808393	1.194228	0.027815
O	-1.902639	1.783019	2.106221
N	0.025787	-0.001865	0.033973
H	-0.335360	1.922623	-0.635372
C	-2.196745	0.850641	-0.513919
H	-0.482483	-0.874359	0.122742
H	-2.868462	1.689197	-0.346285
H	-2.128066	0.679171	-1.588527
O	1.676052	3.778300	4.880364
H	2.549726	3.706545	5.288272
H	-0.460316	2.749758	3.769892
S	-2.920815	-0.660049	0.169648
H	-3.104758	-0.184885	1.406882
C	1.353014	0.012335	-0.019464
O	2.009680	1.068301	-0.071874
C	2.078749	-1.314583	0.065869
H	1.471850	-2.128954	-0.329808
H	2.957626	-1.224844	-0.573765
C	2.491294	-1.656000	1.515179
H	3.343623	-2.339544	1.491593
H	1.683157	-2.182853	2.023481
C	2.806166	-0.446964	2.400126
H	1.911449	0.156902	2.543750
N	3.807751	0.476443	1.783864
H	4.719822	0.040782	1.668882
H	3.396570	0.796269	0.872093
C	3.250600	-0.913189	3.777504
O	2.508109	-1.438085	4.550390
O	4.561593	-0.694867	3.986143
H	4.794725	-1.035632	4.861571
H	3.890524	1.303368	2.382643

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	1.440255
N1	C7	1.361694
N1	H2	1.008592
C3	C5	1.508764
C3	H4	1.094865
C3	H18	1.091686
C5	O16	1.324912
C5	O6	1.214395
C7	C8	1.542937
C7	O9	1.213097
C8	C12	1.529395
C8	N10	1.458264
C8	H11	1.092766
N10	C21	1.328378
N10	H13	1.013639
C12	S19	1.809344
C12	H15	1.090367
C12	H14	1.087419
O16	H17	0.966873
S19	H20	1.338045
C21	C23	1.514822
C21	O22	1.244597
C23	C26	1.545076
C23	H25	1.090692
C23	H24	1.089994
C26	C29	1.531027
C26	H27	1.092819
C26	H28	1.090427
C29	C34	1.520545
C29	N31	1.495203
C29	H30	1.088945
N31	H33	1.050088
N31	H38	1.024301
N31	H32	1.017298
C34	O36	1.345324
C34	O35	1.193382
O36	H37	0.967908

Total SCF energy

	Value	Units
Total Energy	-1406.25577197	Eh
Nuclear Repulsion	1880.30217949	Eh
Electronic Energy	-3286.55795146	Eh
One Electron Energy	-5644.18229772	Eh
Two Electron Energy	2357.62434626	Eh
Potential Energy	-2806.92496812	Eh
Kinetic Energy	1400.66919615	Eh
Virial Ratio	2.00398850
Dispersion correction	-0.081170398	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.37887	-1.75990	3.61898
y	-2.18571	2.11021	-0.07550
z	-5.74491	5.50319	-0.24172
μ [Debye]			9.22120

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25577197	Eh
Nuclear Repulsion	1880.30217949	Eh
Zero point vibrational energy	0.31134684	Eh
Dispersion correction	-0.081170398	Eh

Report data

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