/GSH GSH-H_tt_069_OptFreq

Title:	/GSH GSH-H_tt_069_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302410
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_069_OptFreq
N	-0.566515	3.036303	1.950250
H	-1.115030	3.542712	1.277326
C	-0.302501	3.633810	3.243885
H	0.766220	3.672009	3.448037
C	-0.956275	2.889080	4.400602
O	-0.474196	2.817243	5.493957
C	-0.229623	1.763576	1.709693
C	-0.709688	1.187611	0.366318
O	0.392138	1.088849	2.528109
N	0.024951	-0.013391	0.045776
H	-0.529874	1.939320	-0.405756
C	-2.211818	0.881680	0.412319
H	-0.447102	-0.881299	0.255026
H	-2.761200	1.783445	0.677841
H	-2.532745	0.559053	-0.576491
O	-2.144868	2.367732	4.055629
H	-2.509824	1.924840	4.833294
H	-0.684381	4.655146	3.239861
S	-2.568288	-0.436669	1.616846
H	-3.590394	-0.977265	0.946745
C	1.370127	-0.000284	0.026313
O	2.006943	1.052986	-0.012089
C	2.056431	-1.341942	0.172640
H	1.443780	-2.132803	-0.262402
H	2.998080	-1.309218	-0.377129
C	2.283789	-1.666339	1.660643
H	2.566038	-2.714669	1.753479
H	1.353418	-1.532282	2.217222
C	3.385306	-0.866456	2.362081
H	3.455919	-1.210999	3.396421
N	3.102238	0.598336	2.397106
H	3.023980	0.956393	1.422118
H	2.179781	0.796821	2.816349
C	4.769235	-1.014529	1.739089
O	5.478155	-0.074449	1.505129
O	5.079347	-2.290791	1.525782
H	5.979103	-2.336845	1.171272
H	3.851209	1.098989	2.871128

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	1.449210
N1	C7	1.338356
N1	H2	1.005060
C3	C5	1.523167
C3	H18	1.090402
C3	H4	1.088716
C5	O16	1.342968
C5	O6	1.197074
C7	C8	1.538458
C7	O9	1.229491
C8	C12	1.533657
C8	N10	1.443900
C8	H11	1.092473
N10	C21	1.345381
N10	H13	1.009893
C12	S19	1.820989
C12	H14	1.088808
C12	H15	1.088498
O16	H17	0.966493
S19	H20	1.336406
C21	C23	1.514091
C21	O22	1.231417
C23	C26	1.539831
C23	H24	1.090901
C23	H25	1.090880
C26	C29	1.531394
C26	H28	1.092402
C26	H27	1.089623
C29	C34	1.524895
C29	N31	1.492304
C29	H30	1.092500
N31	H32	1.041600
N31	H33	1.032515
N31	H38	1.017992
C34	O36	1.330607
C34	O35	1.200440
O36	H37	0.968173

Total SCF energy

	Value	Units
Total Energy	-1406.25378092	Eh
Nuclear Repulsion	1890.85926491	Eh
Electronic Energy	-3297.11304583	Eh
One Electron Energy	-5665.68187131	Eh
Two Electron Energy	2368.56882549	Eh
Potential Energy	-2806.93301498	Eh
Kinetic Energy	1400.67923406	Eh
Virial Ratio	2.00397989
Dispersion correction	-0.081788667	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.67933	0.96042	0.28110
y	-2.97926	2.13031	-0.84895
z	-4.62206	3.69752	-0.92453
μ [Debye]			3.26945

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25378092	Eh
Final Single Point Energy	-1406.34107388
Nuclear Repulsion	1890.85926491	Eh
Zero point vibrational energy	0.31098865	Eh
Dispersion correction	-0.081788667	Eh


Total enthalpy	-1406.00582686	Eh
Final Gibbs free energy	-1406.07145015	Eh

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