/GSH GSH-H_tt_058_OptFreq

Title:	/GSH GSH-H_tt_058_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302421
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_058_OptFreq
N	-0.541038	3.029414	1.950161
H	-1.120460	3.531026	1.295803
C	-0.248773	3.610539	3.243073
H	0.823273	3.628437	3.432855
C	-0.894958	2.879271	4.410742
O	-0.386316	2.773154	5.488374
C	-0.270461	1.744541	1.706795
C	-0.740572	1.206899	0.346108
O	0.299610	1.027276	2.531722
N	0.022479	0.019990	0.010968
H	-0.564544	1.975211	-0.408299
C	-2.231898	0.843336	0.365686
H	-0.437809	-0.872331	0.075873
H	-2.479524	0.382088	-0.591519
H	-2.436158	0.113785	1.150696
O	-2.123676	2.411292	4.110135
H	-2.477030	2.004748	4.913100
H	-0.609615	4.639704	3.249887
S	-3.355317	2.247669	0.532982
H	-3.329110	2.320881	1.868952
C	1.368405	0.051679	0.025156
O	1.983696	1.116764	0.056551
C	2.080459	-1.280055	0.127922
H	1.492755	-2.069495	-0.343310
H	3.027101	-1.205667	-0.408827
C	2.300531	-1.654733	1.605388
H	2.618618	-2.695563	1.659308
H	1.358733	-1.576618	2.153204
C	3.361581	-0.848337	2.360521
H	3.433406	-1.244797	3.376011
N	3.021845	0.600654	2.469878
H	2.967571	1.009163	1.514148
H	2.076234	0.746172	2.861489
C	4.758360	-0.910172	1.750826
O	5.435482	0.066542	1.583706
O	5.116748	-2.160125	1.467851
H	6.022697	-2.154092	1.126218
H	3.733017	1.099055	3.000951

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	1.447324
N1	C7	1.335417
N1	H2	1.007735
C3	C5	1.521762
C3	H18	1.090612
C3	H4	1.088862
C5	O16	1.348746
C5	O6	1.196356
C7	C8	1.536728
C7	O9	1.232864
C8	C12	1.535127
C8	N10	1.450282
C8	H11	1.091063
N10	C21	1.346374
N10	H13	1.006138
C12	S19	1.806159
C12	H14	1.091013
C12	H15	1.090966
O16	H17	0.966897
S19	H20	1.338231
C21	C23	1.513637
C21	O22	1.230437
C23	C26	1.540039
C23	H24	1.091179
C23	H25	1.090763
C26	C29	1.531773
C26	H28	1.092331
C26	H27	1.089685
C29	C34	1.525301
C29	N31	1.492298
C29	H30	1.092501
N31	H32	1.040791
N31	H33	1.033787
N31	H38	1.017943
C34	O36	1.330751
C34	O35	1.200164
O36	H37	0.968242

Total SCF energy

	Value	Units
Total Energy	-1406.25392156	Eh
Nuclear Repulsion	1868.82924008	Eh
Electronic Energy	-3275.08316164	Eh
One Electron Energy	-5621.31308901	Eh
Two Electron Energy	2346.22992737	Eh
Potential Energy	-2806.92794340	Eh
Kinetic Energy	1400.67402184	Eh
Virial Ratio	2.00398372
Dispersion correction	-0.081637691	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.34333	-0.44851	0.89482
y	-6.57972	4.79263	-1.78710
z	-1.65173	1.49485	-0.15688
μ [Debye]			5.09568

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25392156	Eh
Final Single Point Energy	-1406.3411287
Nuclear Repulsion	1868.82924008	Eh
Zero point vibrational energy	0.31134199	Eh
Dispersion correction	-0.081637691	Eh


Total enthalpy	-1406.00553342	Eh
Final Gibbs free energy	-1406.07086225	Eh

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