/GSH GSH-H_tt_034_OptFreq

Title:	/GSH GSH-H_tt_034_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302444
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_034_OptFreq
N	-3.070019	1.650396	0.781489
H	-2.776890	2.613383	0.707539
C	-4.481625	1.365211	0.820840
H	-4.650041	0.375069	1.242477
C	-5.106156	1.411559	-0.564963
O	-4.539084	1.761290	-1.566788
C	-2.218398	0.718744	0.301975
C	-0.804155	1.209139	-0.013647
O	-2.528652	-0.449052	0.122301
N	0.015483	0.015381	-0.090008
H	-0.434061	1.851938	0.787142
C	-0.746355	1.984369	-1.342263
H	-0.507481	-0.844741	-0.180627
H	0.304306	2.155008	-1.573475
H	-1.182794	1.388383	-2.143274
O	-6.386201	1.025607	-0.527354
H	-6.743318	1.086786	-1.423394
H	-4.991364	2.089843	1.456767
S	-1.523516	3.616787	-1.308282
H	-2.749792	3.212109	-1.663690
C	1.353480	0.046855	0.004097
O	2.007636	1.063122	0.159835
C	2.049024	-1.314541	-0.127274
H	1.402136	-2.095971	0.286258
H	2.163464	-1.519934	-1.196493
C	3.415142	-1.250371	0.547864
H	3.310585	-1.137080	1.631864
H	3.928327	-0.354340	0.198693
C	4.303523	-2.450727	0.243903
H	4.407681	-2.600760	-0.830948
N	3.740039	-3.716442	0.849934
H	4.348694	-3.921784	1.665246
H	2.774114	-3.593553	1.150322
C	5.681058	-2.312948	0.891339
O	6.010335	-3.015470	1.815421
O	6.396233	-1.357557	0.336792
H	7.248401	-1.275799	0.791323
H	3.781942	-4.511767	0.214264

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	1.440663
N1	C7	1.350247
N1	H2	1.009325
C3	C5	1.520736
C3	H18	1.090563
C3	H4	1.089276
C5	O16	1.337493
C5	O6	1.203136
C7	C8	1.529767
C7	O9	1.221592
C8	C12	1.539332
C8	N10	1.450067
C8	H11	1.091523
N10	C21	1.341671
N10	H13	1.010699
C12	S19	1.808293
C12	H15	1.089632
C12	H14	1.089250
O16	H17	0.966521
S19	H20	1.339340
C21	C23	1.534418
C21	O22	1.218595
C23	C26	1.525191
C23	H24	1.095493
C23	H25	1.094766
C26	C29	1.523964
C26	H27	1.094908
C26	H28	1.090023
C29	C34	1.528319
C29	N31	1.512224
C29	H30	1.090258
N31	H32	1.037959
N31	H38	1.019006
N31	H33	1.018993
C34	O36	1.315967
C34	O35	1.206602
O36	H37	0.969264

Total SCF energy

	Value	Units
Total Energy	-1406.23076859	Eh
Nuclear Repulsion	1701.04108988	Eh
Electronic Energy	-3107.27185847	Eh
One Electron Energy	-5288.58777314	Eh
Two Electron Energy	2181.31591467	Eh
Potential Energy	-2806.86158304	Eh
Kinetic Energy	1400.63081445	Eh
Virial Ratio	2.00399817
Dispersion correction	-0.075430141	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.60300	-2.84187	4.76113
y	-9.93475	4.51938	-5.41538
z	1.35689	-0.33957	1.01732
μ [Debye]			18.50973

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23076859	Eh
Final Single Point Energy	-1406.31158373
Nuclear Repulsion	1701.04108988	Eh
Zero point vibrational energy	0.30980664	Eh
Dispersion correction	-0.075430141	Eh


Total enthalpy	-1405.97620154	Eh
Final Gibbs free energy	-1406.04347406	Eh

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