/GSH GSH-H_tt_036_OptFreq

Title:	/GSH GSH-H_tt_036_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302442
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H18N3O6S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/GSH GSH-H_tt_036_OptFreq
N	0.325795	2.804215	-1.618008
H	1.096487	2.789378	-0.968854
C	0.484052	3.381428	-2.925127
H	-0.425826	3.897473	-3.228936
C	0.813395	2.353831	-3.993695
O	1.538865	1.386200	-3.833059
C	-0.651065	1.867454	-1.463971
C	-0.812142	1.235411	-0.072628
O	-1.365538	1.538385	-2.390631
N	0.022482	0.033397	0.008914
H	-1.844629	0.890047	-0.059666
C	-0.609324	2.181412	1.110376
H	-0.448670	-0.853852	-0.014328
H	-0.786791	1.622326	2.030040
H	0.404760	2.568646	1.162947
O	0.272303	2.653761	-5.158500
H	0.515827	1.985099	-5.812962
H	1.298613	4.108488	-2.906643
S	-1.814948	3.526430	1.118014
H	-1.270293	4.236842	0.124667
C	1.368120	0.041594	-0.039507
O	2.031283	1.077410	-0.059227
C	2.041249	-1.310945	-0.169963
H	2.863041	-1.370110	0.543102
H	1.350488	-2.127096	0.042784
C	2.570178	-1.461873	-1.605954
H	1.756061	-1.246895	-2.305194
H	2.891630	-2.491595	-1.770731
C	3.728682	-0.505426	-1.892132
H	3.577921	0.419985	-1.328456
N	3.743138	-0.106738	-3.339487
H	3.720304	-0.922169	-3.951218
H	2.909001	0.486827	-3.546366
C	5.079107	-1.073105	-1.480640
O	5.225826	-1.850337	-0.587740
O	6.076487	-0.556835	-2.226371
H	6.920535	-0.900879	-1.900492
H	4.594470	0.413195	-3.553750

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	1.437630
N1	C7	1.362169
N1	H2	1.007763
C3	C5	1.518638
C3	H18	1.092002
C3	H4	1.089257
C5	O16	1.318905
C5	O6	1.220008
C7	C8	1.536639
C7	O9	1.215507
C8	C12	1.528251
C8	N10	1.465634
C8	H11	1.088795
N10	C21	1.346534
N10	H13	1.004856
C12	S19	1.806284
C12	H14	1.090804
C12	H15	1.086775
O16	H17	0.966816
S19	H20	1.337188
C21	C23	1.516405
C21	O22	1.230077
C23	C26	1.537731
C23	H25	1.090190
C23	H24	1.089635
C26	C29	1.529320
C26	H27	1.094504
C26	H28	1.091243
C29	C34	1.521589
C29	N31	1.501332
C29	H30	1.094004
N31	H33	1.044463
N31	H38	1.020297
N31	H32	1.019639
C34	O36	1.348116
C34	O35	1.192848
O36	H37	0.967977

Total SCF energy

	Value	Units
Total Energy	-1406.23872433	Eh
Nuclear Repulsion	1869.06997832	Eh
Electronic Energy	-3275.30870265	Eh
One Electron Energy	-5622.38704367	Eh
Two Electron Energy	2347.07834102	Eh
Potential Energy	-2806.89286798	Eh
Kinetic Energy	1400.65414365	Eh
Virial Ratio	2.00398712
Dispersion correction	-0.079766262	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.64624	-1.29216	3.35408
y	-4.60072	2.94593	-1.65479
z	-1.82411	-0.83550	-2.65961
μ [Debye]			11.66509

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23872433	Eh
Final Single Point Energy	-1406.32454949
Nuclear Repulsion	1869.06997832	Eh
Zero point vibrational energy	0.31097058	Eh
Dispersion correction	-0.079766262	Eh


Total enthalpy	-1405.98878027	Eh
Final Gibbs free energy	-1406.05475665	Eh

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