/GSH GSH-H_cc_043_OptFreq

Title:	/GSH GSH-H_cc_043_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303462
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_cc_043_OptFreq
N	-1.854702	-1.893115	2.555814
H	-1.726377	-2.235305	3.501288
C	-3.231977	-1.829812	2.113866
H	-3.586277	-0.802099	1.996617
C	-4.092366	-2.503508	3.169541
O	-3.653351	-2.978895	4.180857
C	-0.758047	-1.515553	1.890988
C	-0.946304	-1.040332	0.443988
O	0.356228	-1.566354	2.414278
N	0.004740	-0.019753	0.059488
H	-1.910515	-0.534477	0.394502
C	-1.047056	-2.241322	-0.545321
H	-0.335324	0.929134	0.098402
H	-2.068004	-2.339313	-0.909142
H	-0.432729	-2.015936	-1.415458
O	-5.376133	-2.487311	2.816981
H	-5.895130	-2.911064	3.515072
H	-3.392457	-2.350731	1.166984
S	-0.507676	-3.884567	0.004149
H	-1.526991	-4.158124	0.825666
C	1.379156	-0.049952	0.008934
O	2.011914	0.981034	-0.046213
C	2.091121	-1.386094	-0.022451
H	1.401466	-2.207053	0.146476
H	2.507847	-1.506792	-1.025426
C	3.216420	-1.391457	1.020650
H	2.928847	-0.790095	1.885787
H	4.121103	-0.945730	0.613156
C	3.527896	-2.808069	1.490886
H	3.776946	-3.453666	0.646270
N	2.342097	-3.396130	2.202168
H	2.681319	-3.750629	3.107260
H	1.599084	-2.677028	2.364366
C	4.677685	-2.873230	2.491624
O	4.543420	-3.342894	3.592951
O	5.796199	-2.372074	1.994588
H	6.497945	-2.436473	2.658824
H	1.901001	-4.146338	1.674124

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	1.447830
N1	C7	1.336862
N1	H2	1.013648
C3	C5	1.519403
C3	H4	1.093375
C3	H18	1.092564
C5	O16	1.331397
C5	O6	1.200619
C7	C8	1.534629
C7	O9	1.232080
C8	C12	1.559250
C8	N10	1.447034
C8	H11	1.089973
N10	C21	1.375677
N10	H13	1.008734
C12	S19	1.814691
C12	H15	1.088731
C12	H14	1.088257
O16	H17	0.967603
S19	H20	1.337433
C21	C23	1.514317
C21	O22	1.210932
C23	C26	1.534401
C23	H25	1.092789
C23	H24	1.085419
C26	C29	1.524772
C26	H27	1.092152
C26	H28	1.087739
C29	C34	1.525692
C29	N31	1.502617
C29	H30	1.091878
N31	H33	1.046654
N31	H32	1.029530
N31	H38	1.017943
C34	O36	1.322602
C34	O35	1.204796
O36	H37	0.968403

Total SCF energy

	Value	Units
Total Energy	-1406.22935948	Eh
Nuclear Repulsion	1837.19103371	Eh
Electronic Energy	-3243.42039319	Eh
One Electron Energy	-5557.48970435	Eh
Two Electron Energy	2314.06931116	Eh
Potential Energy	-2806.87724996	Eh
Kinetic Energy	1400.64789048	Eh
Virial Ratio	2.00398492
Dispersion correction	-0.081624405	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.05799	-0.29583	-0.35382
y	-0.97034	-0.69953	-1.66987
z	-5.85269	5.61658	-0.23611
μ [Debye]			4.38002

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22935948	Eh
Final Single Point Energy	-1406.31605821
Nuclear Repulsion	1837.19103371	Eh
Zero point vibrational energy	0.31061476	Eh
Dispersion correction	-0.081624405	Eh


Total enthalpy	-1405.98115529	Eh
Final Gibbs free energy	-1406.04738523	Eh

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