/GSH GSH-H_tt_002_OptFreq

Title:	/GSH GSH-H_tt_002_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302476
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_002_OptFreq
N	-2.168370	1.186166	2.249202
H	-2.917225	1.477350	1.636276
C	-2.439991	1.133137	3.684402
H	-1.734536	1.779584	4.212740
C	-2.345273	-0.289271	4.254162
O	-3.256963	-0.844657	4.786647
C	-0.939597	1.070819	1.744962
C	-0.742036	1.136986	0.216934
O	0.045950	0.845329	2.460627
N	0.055366	-0.023089	-0.143965
H	-0.121509	2.014537	0.022509
C	-1.996598	1.178838	-0.654041
H	-0.377637	-0.923960	-0.021654
H	-1.675539	1.102136	-1.690934
H	-2.647362	0.331056	-0.429639
O	-1.133478	-0.863527	4.113970
H	-0.544082	-0.232086	3.650281
H	-3.450549	1.491944	3.856320
S	-2.895010	2.740059	-0.414009
H	-3.926542	2.442481	-1.211152
C	1.414564	0.020183	-0.096990
O	2.050543	1.057864	-0.074807
C	2.112741	-1.329905	-0.012773
H	1.420624	-2.120952	0.271695
H	2.516096	-1.575781	-0.996932
C	3.275080	-1.227796	0.980044
H	4.027489	-0.571222	0.537549
H	3.726631	-2.211059	1.134747
C	2.866969	-0.606175	2.317183
H	2.218312	0.256971	2.152069
N	4.074883	-0.090773	3.055072
H	3.861422	-0.177984	4.062393
H	4.902699	-0.655158	2.862025
C	2.142607	-1.480665	3.333433
O	2.455833	-1.472166	4.498218
O	1.139465	-2.157116	2.805589
H	0.600767	-2.545919	3.514771
H	4.277750	0.876634	2.806982

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	1.461639
N1	C7	1.333209
N1	H2	1.010569
C3	C5	1.535201
C3	H4	1.093024
C3	H18	1.086060
C5	O16	1.348284
C5	O6	1.192968
C7	C8	1.542167
C7	O9	1.238679
C8	C12	1.527833
C8	N10	1.453228
C8	H11	1.092223
N10	C21	1.360698
N10	H13	1.006986
C12	S19	1.817188
C12	H15	1.092055
C12	H14	1.088168
O16	H17	0.980364
S19	H20	1.337179
C21	C23	1.522262
C21	O22	1.217269
C23	C26	1.532039
C23	H25	1.091659
C23	H24	1.088900
C26	C29	1.530003
C26	H28	1.092995
C26	H27	1.092250
C29	C34	1.523876
C29	N31	1.506378
C29	H30	1.092264
N31	H32	1.033376
N31	H33	1.020332
N31	H38	1.019107
C34	O36	1.320038
C34	O35	1.206195
O36	H37	0.971752

Total SCF energy

	Value	Units
Total Energy	-1406.22208894	Eh
Nuclear Repulsion	1895.46335556	Eh
Electronic Energy	-3301.68544450	Eh
One Electron Energy	-5674.86887255	Eh
Two Electron Energy	2373.18342805	Eh
Potential Energy	-2806.84460703	Eh
Kinetic Energy	1400.62251809	Eh
Virial Ratio	2.00399792
Dispersion correction	-0.080636125	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	9.31578	-5.39357	3.92221
y	-1.83084	1.43802	-0.39282
z	-6.43662	5.52883	-0.90780
μ [Debye]			10.28161

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22208894	Eh
Final Single Point Energy	-1406.31066172
Nuclear Repulsion	1895.46335556	Eh
Zero point vibrational energy	0.31127984	Eh
Dispersion correction	-0.080636125	Eh


Total enthalpy	-1405.97385334	Eh
Final Gibbs free energy	-1406.03887421	Eh

Report data

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