/GSH GSH-H_tt_007_OptFreq

Title:	/GSH GSH-H_tt_007_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302471
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_007_OptFreq
N	-0.362341	1.754152	2.265345
H	-0.407685	0.760406	2.407444
C	-0.322633	2.626540	3.433219
H	0.151940	2.096911	4.255306
C	-1.723797	3.043784	3.896142
O	-2.175448	2.701489	4.950069
C	-0.591676	2.247186	1.030456
C	-0.737803	1.240924	-0.110010
O	-0.753134	3.435921	0.805884
N	0.007006	0.006141	0.102791
H	-0.361505	1.746961	-1.000843
C	-2.233343	0.934632	-0.273877
H	-0.488024	-0.848876	-0.115798
H	-2.657027	0.593989	0.673807
H	-2.748036	1.852789	-0.548677
O	-2.409588	3.798303	3.029772
H	-1.876756	3.979828	2.235975
H	0.265490	3.511110	3.181754
S	-2.593563	-0.385823	-1.452713
H	-2.145639	0.242525	-2.547377
C	1.344012	-0.000695	0.090867
O	1.995489	1.052984	0.064723
C	2.052979	-1.341655	0.114923
H	1.346568	-2.164606	0.006314
H	2.688170	-1.361550	-0.774851
C	2.898299	-1.597021	1.380416
H	3.564750	-2.438566	1.175618
H	2.257266	-1.909493	2.204743
C	3.718993	-0.407743	1.895170
H	3.062955	0.316689	2.381567
N	4.381934	0.335880	0.784723
H	4.917158	-0.285452	0.180184
H	3.576716	0.796712	0.262361
C	4.803794	-0.815231	2.883301
O	5.956036	-0.514172	2.730000
O	4.302494	-1.510059	3.896982
H	5.015659	-1.737018	4.512192
H	5.042689	1.017617	1.158956

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	1.458275
N1	C7	1.349306
N1	H2	1.004878
C3	C5	1.533509
C3	H18	1.091599
C3	H4	1.086993
C5	O16	1.337985
C5	O6	1.196627
C7	C8	1.527933
C7	O9	1.220488
C8	C12	1.535352
C8	N10	1.457640
C8	H11	1.091447
N10	C21	1.337077
N10	H13	1.011874
C12	S19	1.806382
C12	H14	1.092543
C12	H15	1.087859
O16	H17	0.973126
S19	H20	1.339308
C21	C23	1.517032
C21	O22	1.239090
C23	C26	1.543130
C23	H25	1.093417
C23	H24	1.089982
C26	C29	1.533914
C26	H27	1.092839
C26	H28	1.089989
C29	C34	1.522906
C29	N31	1.491831
C29	H30	1.091682
N31	H33	1.064709
N31	H38	1.020496
N31	H32	1.018816
C34	O36	1.327267
C34	O35	1.200749
O36	H37	0.968813

Total SCF energy

	Value	Units
Total Energy	-1406.23204147	Eh
Nuclear Repulsion	1801.53559580	Eh
Electronic Energy	-3207.76763727	Eh
One Electron Energy	-5485.83763270	Eh
Two Electron Energy	2278.06999543	Eh
Potential Energy	-2806.85787164	Eh
Kinetic Energy	1400.62583017	Eh
Virial Ratio	2.00400265
Dispersion correction	-0.077779916	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.21615	-3.38544	4.83071
y	-7.14304	3.85986	-3.28318
z	-5.33483	3.62055	-1.71429
μ [Debye]			15.47239

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23204147	Eh
Final Single Point Energy	-1406.31537866
Nuclear Repulsion	1801.5355958	Eh
Zero point vibrational energy	0.31063196	Eh
Dispersion correction	-0.077779916	Eh


Total enthalpy	-1405.9808669	Eh
Final Gibbs free energy	-1406.0471746	Eh

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