/GSH GSH-H_cc_191_OptFreq

Title:	/GSH GSH-H_cc_191_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303316
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_191_OptFreq
N	-2.983630	-1.500237	-1.291695
H	-3.794906	-1.141643	-1.773628
C	-2.705936	-2.917428	-1.414038
H	-1.886212	-3.117438	-2.112246
C	-3.888382	-3.722150	-1.927349
O	-3.888874	-4.918207	-1.942636
C	-2.189172	-0.567820	-0.727627
C	-0.970704	-1.058924	0.077005
O	-2.426188	0.624776	-0.765819
N	-0.018256	0.031982	0.059745
H	-0.531991	-1.947147	-0.371445
C	-1.461054	-1.371585	1.501186
H	-0.455656	0.947362	-0.001781
H	-2.001981	-0.512755	1.896935
H	-2.160854	-2.207205	1.475488
O	-4.893396	-2.953052	-2.375417
H	-5.594239	-3.534811	-2.700383
H	-2.440000	-3.364509	-0.455444
S	-0.151777	-1.837882	2.655056
H	0.164810	-0.600196	3.050559
C	1.310441	0.015989	0.014305
O	1.936056	1.095085	-0.000930
C	2.089129	-1.281971	-0.102212
H	1.436999	-2.149341	-0.148797
H	2.591335	-1.214453	-1.072157
C	3.123795	-1.557942	1.008526
H	3.825531	-2.305139	0.628005
H	2.621156	-2.006358	1.863619
C	3.909103	-0.355917	1.542941
H	3.263780	0.262662	2.169123
N	4.378346	0.529183	0.441670
H	4.913334	0.011452	-0.252788
H	3.453999	0.927163	0.041437
C	5.124010	-0.776263	2.355763
O	6.240927	-0.439748	2.069444
O	4.780082	-1.537353	3.389588
H	5.577910	-1.777589	3.883021
H	4.992224	1.259594	0.799482

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	1.449314
N1	C7	1.348606
N1	H2	1.009464
C3	C5	1.519620
C3	H4	1.095192
C3	H18	1.090645
C5	O16	1.342509
C5	O6	1.196155
C7	C8	1.540545
C7	O9	1.216520
C8	C12	1.538341
C8	N10	1.448286
C8	H11	1.087436
N10	C21	1.329570
N10	H13	1.016378
C12	S19	1.806393
C12	H15	1.090248
C12	H14	1.089407
O16	H17	0.967072
S19	H20	1.337354
C21	C23	1.518101
C21	O22	1.247427
C23	C26	1.542865
C23	H25	1.094332
C23	H24	1.086174
C26	C29	1.532048
C26	H27	1.093404
C26	H28	1.088534
C29	C34	1.520976
C29	N31	1.488754
C29	H30	1.091415
N31	H33	1.083048
N31	H38	1.019007
N31	H32	1.018101
C34	O36	1.329037
C34	O35	1.201135
O36	H37	0.968359

Total SCF energy

	Value	Units
Total Energy	-1406.23445359	Eh
Nuclear Repulsion	1758.74671497	Eh
Electronic Energy	-3164.98116856	Eh
One Electron Energy	-5401.19488737	Eh
Two Electron Energy	2236.21371881	Eh
Potential Energy	-2806.86372958	Eh
Kinetic Energy	1400.62927600	Eh
Virial Ratio	2.00400190
Dispersion correction	-0.078000925	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.17310	-4.10031	3.07278
y	0.19629	0.09391	0.29020
z	0.08961	0.10875	0.19836
μ [Debye]			7.86133

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23445359	Eh
Final Single Point Energy	-1406.31727799
Nuclear Repulsion	1758.74671497	Eh
Zero point vibrational energy	0.30953057	Eh
Dispersion correction	-0.078000925	Eh


Total enthalpy	-1405.98398868	Eh
Final Gibbs free energy	-1406.05105208	Eh

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