/GSH GSH-H_tt_239_OptFreq

Title:	/GSH GSH-H_tt_239_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302245
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_239_OptFreq
N	-1.932292	1.532040	-2.542569
H	-1.887475	2.516571	-2.357181
C	-2.383540	1.061935	-3.829672
H	-3.183982	0.330829	-3.716357
C	-1.269633	0.416598	-4.637219
O	-0.096783	0.695157	-4.533007
C	-1.418270	0.630153	-1.674660
C	-1.038434	1.105971	-0.255592
O	-1.310628	-0.545597	-1.970756
N	-0.042645	0.165300	0.250323
H	-1.928828	0.942213	0.356294
C	-0.667465	2.584022	-0.126704
H	-0.430859	-0.704193	0.577784
H	0.110584	2.866138	-0.829974
H	-1.558790	3.178610	-0.337925
O	-1.752220	-0.455306	-5.511331
H	-1.023792	-0.826339	-6.027137
H	-2.770866	1.902497	-4.407526
S	-0.198721	3.066511	1.546896
H	1.002690	2.480250	1.540253
C	1.196604	0.085779	-0.252913
O	1.729739	1.059294	-0.806615
C	1.859437	-1.270083	-0.139455
H	1.222480	-1.955111	-0.703574
H	1.825675	-1.595127	0.903332
C	3.301806	-1.390359	-0.643554
H	3.542478	-2.453107	-0.655689
H	3.995674	-0.934418	0.069169
C	3.627253	-0.833231	-2.039917
H	4.484079	-1.367301	-2.454439
N	4.001417	0.615326	-1.935315
H	3.166977	1.043116	-1.428312
H	4.862014	0.748063	-1.411032
C	2.472654	-0.967070	-3.038354
O	1.779133	-1.941293	-3.079526
O	2.377219	0.107249	-3.815744
H	1.504177	0.142308	-4.272349
H	4.082409	1.038226	-2.858501

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	1.442656
N1	C7	1.353102
N1	H2	1.002835
C3	C5	1.519665
C3	H18	1.091092
C3	H4	1.089983
C5	O16	1.325586
C5	O6	1.209972
C7	C8	1.544161
C7	O9	1.217230
C8	C12	1.529335
C8	N10	1.460277
C8	H11	1.092713
N10	C21	1.339891
N10	H13	1.006955
C12	S19	1.803733
C12	H15	1.092067
C12	H14	1.086066
O16	H17	0.966607
S19	H20	1.336837
C21	C23	1.513467
C21	O22	1.240383
C23	C26	1.532648
C23	H25	1.092794
C23	H24	1.092341
C26	C29	1.538225
C26	H28	1.094216
C26	H27	1.089726
C29	C34	1.532282
C29	N31	1.499753
C29	H30	1.091426
N31	H32	1.065996
N31	H38	1.018664
N31	H33	1.016425
C34	O36	1.329513
C34	O35	1.196569
O36	H37	0.985860

Total SCF energy

	Value	Units
Total Energy	-1406.24508849	Eh
Nuclear Repulsion	1928.53931336	Eh
Electronic Energy	-3334.78440185	Eh
One Electron Energy	-5741.45371962	Eh
Two Electron Energy	2406.66931777	Eh
Potential Energy	-2806.90435399	Eh
Kinetic Energy	1400.65926549	Eh
Virial Ratio	2.00398800
Dispersion correction	-0.081368766	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.71163	-5.00034	2.71129
y	-0.78202	0.97500	0.19298
z	3.79200	-3.98822	-0.19622
μ [Debye]			6.92698

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24508849	Eh
Nuclear Repulsion	1928.53931336	Eh
Zero point vibrational energy	0.31045973	Eh
Dispersion correction	-0.081368766	Eh

Report data

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