/GSH GSH-H_tt_290_OptFreq

Title:	/GSH GSH-H_tt_290_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302198
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H18N3O6S
Calculation type:	Geometry optimization Minimum
Method:	( Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/GSH GSH-H_tt_290_OptFreq
N	0.281254	3.472925	0.454070
H	0.462778	3.248980	1.420075
C	1.047318	4.562069	-0.094596
H	0.962425	4.537531	-1.181287
C	2.515887	4.492927	0.279327
O	3.030551	3.674457	1.005986
C	-0.130927	2.462568	-0.362871
C	-0.748913	1.221966	0.324557
O	-0.118879	2.512510	-1.570841
N	0.033048	0.023983	0.023128
H	-1.709739	1.107254	-0.180754
C	-1.045681	1.314348	1.825094
H	-0.449826	-0.857916	-0.002641
H	-1.595680	2.233360	2.024897
H	-1.672264	0.469760	2.109902
O	3.189012	5.496506	-0.287301
H	4.110949	5.450813	-0.003020
H	0.667061	5.530129	0.240792
S	0.461844	1.268305	2.849606
H	-0.162324	1.228300	4.031008
C	1.368289	0.031588	-0.012990
O	1.988638	1.101487	-0.013475
C	2.114399	-1.279126	-0.004327
H	1.426897	-2.124003	0.050934
H	2.659886	-1.365657	-0.945231
C	3.086947	-1.377609	1.187213
H	3.477974	-2.394763	1.200688
H	2.541546	-1.237309	2.124678
C	4.320437	-0.461802	1.204332
H	5.002554	-0.831782	1.974380
N	3.994093	0.955950	1.547454
H	3.213905	1.263056	0.890533
H	3.644801	1.047028	2.498674
C	5.106635	-0.520286	-0.102861
O	5.171245	-1.500514	-0.782006
O	5.745875	0.633714	-0.354052
H	6.256577	0.533184	-1.169960
H	4.790414	1.578017	1.423738

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	1.440182
N1	C7	1.363124
N1	H2	1.008101
C3	C5	1.517002
C3	H18	1.092804
C3	H4	1.090278
C5	O16	1.334667
C5	O6	1.209465
C7	C8	1.547113
C7	O9	1.209062
C8	C12	1.532389
C8	N10	1.462014
C8	H11	1.091643
N10	C21	1.335751
N10	H13	1.005772
C12	S19	1.823287
C12	H15	1.089519
C12	H14	1.089497
O16	H17	0.965853
S19	H20	1.336749
C21	C23	1.508220
C21	O22	1.236736
C23	C26	1.541206
C23	H25	1.091029
C23	H24	1.090656
C26	C29	1.536390
C26	H28	1.093612
C26	H27	1.089810
C29	C34	1.526526
C29	N31	1.494742
C29	H30	1.093226
N31	H32	1.065154
N31	H38	1.018037
N31	H33	1.017408
C34	O36	1.342922
C34	O35	1.194261
O36	H37	0.967796

Total SCF energy

	Value	Units
Total Energy	-1406.24226956	Eh
Nuclear Repulsion	1932.49348710	Eh
Electronic Energy	-3338.73575666	Eh
One Electron Energy	-5749.48624558	Eh
Two Electron Energy	2410.75048892	Eh
Potential Energy	-2806.92020915	Eh
Kinetic Energy	1400.67793959	Eh
Virial Ratio	2.00397260
Dispersion correction	-0.083239441	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.54235	3.54317	1.00082
y	-5.75965	4.57829	-1.18137
z	6.84207	-4.48380	2.35826
μ [Debye]			7.17070

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24226956	Eh
Nuclear Repulsion	1932.4934871	Eh
Zero point vibrational energy	0.3103234	Eh
Dispersion correction	-0.083239441	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License