/GSH GSH-H_tt_120_OptFreq

Title:	/GSH GSH-H_tt_120_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302360
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_120_OptFreq
N	0.298644	3.164787	-1.175580
H	0.620054	3.473375	-0.273963
C	1.007110	3.676442	-2.344394
H	0.325260	3.709108	-3.194427
C	2.206180	2.773905	-2.649996
O	3.347857	3.077054	-2.397258
C	-0.350597	1.988659	-1.244264
C	-0.783852	1.296180	0.058642
O	-0.556640	1.413102	-2.308862
N	-0.021163	0.048698	0.124584
H	-1.822443	1.007682	-0.105894
C	-0.693975	2.115859	1.344296
H	-0.526512	-0.816946	0.047502
H	0.345854	2.339493	1.583075
H	-1.229293	3.058191	1.225642
O	1.921225	1.576312	-3.161111
H	0.946026	1.437107	-3.159019
H	1.371383	4.677297	-2.130792
S	-1.334044	1.225242	2.780221
H	-2.633439	1.390034	2.505111
C	1.312971	0.025401	0.028483
O	1.966688	1.079050	0.094342
C	1.951493	-1.321881	-0.217122
H	1.556564	-2.026963	0.518921
H	1.609260	-1.673536	-1.192329
C	3.482543	-1.370160	-0.149953
H	3.766945	-2.421131	-0.211426
H	3.828137	-1.016608	0.825416
C	4.296546	-0.646687	-1.229891
H	5.329851	-0.995435	-1.164584
N	4.325941	0.836708	-1.009067
H	4.337753	1.390849	-1.877260
H	3.432110	1.088395	-0.500016
C	3.866693	-0.958322	-2.663562
O	3.136291	-1.855871	-2.965903
O	4.476144	-0.133695	-3.521636
H	4.174873	-0.330850	-4.419353
H	5.122494	1.115688	-0.442925

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	1.459398
N1	C7	1.345180
N1	H2	1.005706
C3	C5	1.531579
C3	H4	1.090203
C3	H18	1.086292
C5	O16	1.332917
C5	O6	1.207974
C7	C8	1.537791
C7	O9	1.227635
C8	C12	1.527370
C8	N10	1.463644
C8	H11	1.090401
N10	C21	1.337794
N10	H13	1.005315
C12	S19	1.806867
C12	H15	1.090245
C12	H14	1.090079
O16	H17	0.985087
S19	H20	1.338383
C21	C23	1.511026
C21	O22	1.241716
C23	C26	1.533283
C23	H24	1.093101
C23	H25	1.091702
C26	C29	1.533714
C26	H28	1.093517
C26	H27	1.090506
C29	C34	1.528824
C29	N31	1.500029
C29	H30	1.092524
N31	H33	1.058968
N31	H32	1.030034
N31	H38	1.016289
C34	O36	1.337061
C34	O35	1.196032
O36	H37	0.967228

Total SCF energy

	Value	Units
Total Energy	-1406.24838623	Eh
Nuclear Repulsion	1926.55867025	Eh
Electronic Energy	-3332.80705648	Eh
One Electron Energy	-5736.45462568	Eh
Two Electron Energy	2403.64756920	Eh
Potential Energy	-2806.90540852	Eh
Kinetic Energy	1400.65702229	Eh
Virial Ratio	2.00399196
Dispersion correction	-0.083543065	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.70439	-1.40671	1.29768
y	-1.16730	1.01526	-0.15203
z	4.36249	-3.76625	0.59624
μ [Debye]			3.65047

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24838623	Eh
Nuclear Repulsion	1926.55867025	Eh
Zero point vibrational energy	0.31131126	Eh
Dispersion correction	-0.083543065	Eh

Report data

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