/GSH GSH-H_tt_042_OptFreq

Title:	/GSH GSH-H_tt_042_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302436
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_042_OptFreq
N	-2.706829	2.169568	1.105681
H	-3.041248	2.474346	0.207503
C	-3.568508	2.398846	2.252977
H	-3.864758	1.452057	2.707766
C	-4.831529	3.156141	1.899979
O	-5.682128	3.411843	2.699142
C	-1.556649	1.512560	1.229887
C	-0.680402	1.362337	-0.022849
O	-1.198422	1.087367	2.335083
N	0.054772	0.120009	0.018866
H	0.070233	2.155069	0.052807
C	-1.417914	1.518548	-1.353663
H	-0.463225	-0.736374	-0.087638
H	-1.843490	2.517842	-1.452374
H	-0.689715	1.396338	-2.152087
O	-4.888956	3.507256	0.597677
H	-5.721272	3.978400	0.457036
H	-3.041075	2.968483	3.020119
S	-2.708092	0.244660	-1.518348
H	-2.592131	0.058635	-2.836293
C	1.411842	0.100033	0.106578
O	2.089053	1.102550	0.197266
C	2.074386	-1.278824	0.098237
H	1.339101	-2.082677	0.001111
H	2.698779	-1.300549	-0.795932
C	2.977417	-1.449255	1.331331
H	3.397992	-0.474499	1.580491
H	3.822899	-2.106379	1.109606
C	2.257398	-1.983642	2.575584
H	2.848663	-1.813678	3.473214
N	1.975501	-3.461823	2.453163
H	0.941859	-3.487203	2.284822
H	2.480368	-3.896232	1.683536
C	0.860396	-1.360083	2.695400
O	-0.109134	-2.051577	2.427241
O	0.894863	-0.109939	2.991550
H	0.007978	0.370343	2.746727
H	2.182612	-3.972454	3.309198

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	1.453048
N1	C7	1.330414
N1	H2	1.005708
C3	C5	1.514373
C3	H18	1.091411
C3	H4	1.091332
C5	O16	1.350026
C5	O6	1.194807
C7	C8	1.536139
C7	O9	1.237164
C8	C12	1.529507
C8	N10	1.444161
C8	H11	1.094349
N10	C21	1.360048
N10	H13	1.006507
C12	S19	1.820569
C12	H14	1.090618
C12	H15	1.087515
O16	H17	0.966699
S19	H20	1.336051
C21	C23	1.529798
C21	O22	1.213210
C23	C26	1.537866
C23	H24	1.093735
C23	H25	1.090815
C26	C29	1.533676
C26	H28	1.093533
C26	H27	1.090465
C29	C34	1.534535
C29	N31	1.509792
C29	H30	1.088219
N31	H32	1.047568
N31	H38	1.018054
N31	H33	1.017805
C34	O36	1.285205
C34	O35	1.220681
O36	H37	1.037870

Total SCF energy

	Value	Units
Total Energy	-1406.23334234	Eh
Nuclear Repulsion	1855.30098472	Eh
Electronic Energy	-3261.53432707	Eh
One Electron Energy	-5595.45670201	Eh
Two Electron Energy	2333.92237494	Eh
Potential Energy	-2806.86494668	Eh
Kinetic Energy	1400.63160433	Eh
Virial Ratio	2.00399944
Dispersion correction	-0.080267489	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	13.41067	-10.16474	3.24593
y	-10.38766	6.04874	-4.33892
z	-3.38127	3.08262	-0.29865
μ [Debye]			13.79414

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23334234	Eh
Final Single Point Energy	-1406.3201474
Nuclear Repulsion	1855.30098472	Eh
Zero point vibrational energy	0.30886275	Eh
Dispersion correction	-0.080267489	Eh


Total enthalpy	-1405.98690189	Eh
Final Gibbs free energy	-1406.05251586	Eh

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