/GSH GSH-H_tt_318_OptFreq

Title:	/GSH GSH-H_tt_318_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302171
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_318_OptFreq
N	-2.287613	1.250470	-2.360820
H	-2.579892	2.180294	-2.098915
C	-2.853226	0.595431	-3.514816
H	-3.514232	-0.223199	-3.225228
C	-1.795260	0.024654	-4.441894
O	-0.669310	0.451415	-4.561906
C	-1.495327	0.539387	-1.537398
C	-1.045010	1.189469	-0.206035
O	-1.163959	-0.607289	-1.793082
N	-0.002193	0.324420	0.349439
H	-1.893947	1.103659	0.476982
C	-0.634540	2.666050	-0.260203
H	-0.368281	-0.526021	0.748039
H	-0.070364	2.906715	0.638991
H	0.010520	2.860492	-1.113198
O	-2.282383	-0.984331	-5.153018
H	-1.598606	-1.304547	-5.756428
H	-3.438381	1.317545	-4.086657
S	-2.021274	3.815440	-0.432702
H	-2.648837	3.508769	0.709701
C	1.166362	0.160433	-0.307129
O	1.653560	1.077815	-0.977165
C	1.785349	-1.215460	-0.211153
H	1.848675	-1.507924	0.839969
H	1.060707	-1.884749	-0.681953
C	3.157893	-1.415225	-0.861884
H	3.367841	-2.484060	-0.829863
H	3.939955	-0.936624	-0.264624
C	3.333748	-0.963188	-2.322396
H	4.130188	-1.546023	-2.787907
N	3.741523	0.479257	-2.363390
H	2.986682	0.963271	-1.787497
H	4.662809	0.623629	-1.959034
C	2.072976	-1.146799	-3.174786
O	1.425793	-2.151963	-3.131429
O	1.842122	-0.080024	-3.932392
H	0.929368	-0.078218	-4.308106
H	3.714516	0.839936	-3.315495

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	1.442463
N1	C7	1.345875
N1	H2	1.009254
C3	C5	1.518075
C3	H4	1.091304
C3	H18	1.091264
C5	O16	1.327041
C5	O6	1.210079
C7	C8	1.548522
C7	O9	1.220674
C8	C12	1.533529
C8	N10	1.464353
C8	H11	1.092964
N10	C21	1.350368
N10	H13	1.008044
C12	S19	1.809388
C12	H14	1.088469
C12	H15	1.086973
O16	H17	0.966537
S19	H20	1.339017
C21	C23	1.511766
C21	O22	1.236082
C23	C26	1.532069
C23	H25	1.093026
C23	H24	1.092887
C26	C29	1.538947
C26	H28	1.094257
C26	H27	1.089730
C29	C34	1.532915
C29	N31	1.499536
C29	H30	1.091198
N31	H32	1.065696
N31	H38	1.018490
N31	H33	1.016423
C34	O36	1.328634
C34	O35	1.196278
O36	H37	0.987058

Total SCF energy

	Value	Units
Total Energy	-1406.25547702	Eh
Nuclear Repulsion	1928.70149585	Eh
Electronic Energy	-3334.95697287	Eh
One Electron Energy	-5742.49133508	Eh
Two Electron Energy	2407.53436221	Eh
Potential Energy	-2807.74940086	Eh
Kinetic Energy	1401.49392385	Eh
Virial Ratio	2.00339748
Dispersion correction	-0.082146185	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.67799	-5.96716	2.71083
y	-1.58249	1.59504	0.01255
z	6.74459	-6.03374	0.71085
μ [Debye]			7.12341

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25547702	Eh
Final Single Point Energy	-1406.33756378
Nuclear Repulsion	1928.70149585	Eh
Zero point vibrational energy	0.31076538	Eh
Dispersion correction	-0.082146185	Eh


Total enthalpy	-1406.00467302	Eh
Final Gibbs free energy	-1406.07388402	Eh

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