/GSH GSH-H_tt_056_OptFreq

Title:	/GSH GSH-H_tt_056_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302423
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_056_OptFreq
N	-0.385505	2.921843	-2.201197
H	-0.586674	3.608434	-1.486268
C	0.025967	3.449552	-3.475912
H	1.105876	3.338547	-3.625619
C	-0.330902	4.928055	-3.525016
O	-0.789514	5.521199	-2.593848
C	-0.180392	1.637825	-1.882722
C	-0.754307	1.168572	-0.527832
O	0.324685	0.827441	-2.651230
N	0.001427	0.006011	-0.073857
H	-1.734268	0.766037	-0.803879
C	-1.048482	2.205712	0.565414
H	-0.457233	-0.879690	-0.191309
H	-1.944765	2.761719	0.283551
H	-1.295080	1.652425	1.471071
O	-0.081772	5.544369	-4.693177
H	0.268274	4.931690	-5.347117
H	-0.471856	2.916304	-4.290681
S	0.184247	3.480716	0.938204
H	1.259451	2.689304	0.859214
C	1.355427	-0.019463	-0.100478
O	2.057197	0.974799	-0.092216
C	1.995999	-1.394157	-0.241185
H	2.721136	-1.524439	0.564196
H	1.271646	-2.205879	-0.188859
C	2.704318	-1.357524	-1.598088
H	3.402453	-0.515135	-1.573417
H	1.974252	-1.146854	-2.387449
C	3.482028	-2.630173	-1.923462
H	4.164046	-2.899361	-1.116018
N	4.331489	-2.354562	-3.147471
H	3.729663	-2.121632	-3.940647
H	4.953373	-1.564013	-2.971277
C	2.563491	-3.814829	-2.195640
O	1.958131	-4.375192	-1.337039
O	2.510445	-4.105609	-3.510371
H	1.890487	-4.837057	-3.648059
H	4.891254	-3.163440	-3.420744

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	1.439682
N1	C7	1.338731
N1	H2	1.011434
C3	C5	1.521755
C3	H4	1.095873
C3	H18	1.093631
C5	O16	1.344064
C5	O6	1.195499
C7	C8	1.544443
C7	O9	1.225736
C8	C12	1.535378
C8	N10	1.459032
C8	H11	1.094788
N10	C21	1.354501
N10	H13	1.004306
C12	S19	1.812244
C12	H14	1.091748
C12	H15	1.089565
O16	H17	0.962053
S19	H20	1.337399
C21	C23	1.523127
C21	O22	1.217007
C23	C26	1.531092
C23	H24	1.091529
C23	H25	1.089182
C26	C29	1.526544
C26	H28	1.095659
C26	H27	1.094358
C29	C34	1.523549
C29	N31	1.515171
C29	H30	1.090677
N31	H32	1.022536
N31	H33	1.021152
N31	H38	1.020930
C34	O36	1.347548
C34	O35	1.190657
O36	H37	0.968670

Total SCF energy

	Value	Units
Total Energy	-1406.20073733	Eh
Nuclear Repulsion	1783.88809850	Eh
Electronic Energy	-3190.08883583	Eh
One Electron Energy	-5454.01315283	Eh
Two Electron Energy	2263.92431700	Eh
Potential Energy	-2806.81419940	Eh
Kinetic Energy	1400.61346206	Eh
Virial Ratio	2.00398916
Dispersion correction	-0.076958590	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.18351	-2.80645	4.37706
y	-11.63849	5.06294	-6.57555
z	-2.89009	-0.38905	-3.27914
μ [Debye]			21.73934

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.20073733	Eh
Final Single Point Energy	-1406.2832708
Nuclear Repulsion	1783.8880985	Eh
Zero point vibrational energy	0.30961751	Eh
Dispersion correction	-0.076958590	Eh


Total enthalpy	-1405.94786073	Eh
Final Gibbs free energy	-1406.01532069	Eh

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