/GSH GSH-H_tc_327_OptFreq

Title:	/GSH GSH-H_tc_327_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302526
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_tc_327_OptFreq
N	-2.875025	0.261620	0.895400
H	-3.587559	0.353458	1.603204
C	-3.018237	-0.821650	-0.051276
H	-4.070754	-0.937762	-0.311956
C	-2.495728	-2.130259	0.525891
O	-1.383946	-2.564032	0.324097
C	-1.903574	1.228425	0.989687
C	-0.744291	1.259602	-0.016769
O	-1.979724	2.081636	1.845164
N	0.009924	0.020510	-0.057880
H	-0.067529	2.006549	0.392630
C	-1.215748	1.765761	-1.389906
H	-0.448291	-0.877410	-0.115481
H	-1.990605	1.133651	-1.824157
H	-1.651127	2.756407	-1.257562
O	-3.388575	-2.728929	1.310911
H	-2.988410	-3.523989	1.689375
H	-2.465080	-0.618133	-0.963788
S	0.088286	1.817613	-2.638612
H	0.923090	2.614337	-1.961466
C	1.357162	0.026542	0.006831
O	2.045859	1.027945	0.095919
C	2.002549	-1.361108	-0.010183
H	2.130438	-1.665629	1.032990
H	1.351396	-2.095675	-0.482295
C	3.356565	-1.250641	-0.702724
H	3.222951	-1.167067	-1.786130
H	3.812440	-0.318822	-0.353714
C	4.312553	-2.401516	-0.395245
H	4.446905	-2.525114	0.679142
N	5.654464	-2.095302	-1.017714
H	5.667508	-2.586982	-1.927034
H	5.779001	-1.091956	-1.153581
C	3.894309	-3.717951	-1.044771
O	4.422900	-4.112103	-2.054285
O	2.913255	-4.312975	-0.393897
H	2.657804	-5.122512	-0.861632
H	6.433654	-2.449857	-0.463658

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	1.445745
N1	C7	1.373797
N1	H2	1.008526
C3	C5	1.522693
C3	H4	1.090517
C3	H18	1.086315
C5	O16	1.331104
C5	O6	1.210347
C7	C8	1.535533
C7	O9	1.210623
C8	C12	1.537522
C8	N10	1.451165
C8	H11	1.087908
N10	C21	1.348805
N10	H13	1.009722
C12	S19	1.806228
C12	H14	1.090202
C12	H15	1.090160
O16	H17	0.967206
S19	H20	1.337981
C21	C23	1.530486
C21	O22	1.218626
C23	C26	1.524853
C23	H24	1.094211
C23	H25	1.089256
C26	C29	1.527406
C26	H27	1.094809
C26	H28	1.094494
C29	C34	1.526373
C29	N31	1.510616
C29	H30	1.089786
N31	H32	1.033819
N31	H33	1.020134
N31	H38	1.019718
C34	O36	1.319150
C34	O35	1.205771
O36	H37	0.969217

Total SCF energy

	Value	Units
Total Energy	-1406.21145407	Eh
Nuclear Repulsion	1781.95763179	Eh
Electronic Energy	-3188.16908586	Eh
One Electron Energy	-5449.71065194	Eh
Two Electron Energy	2261.54156608	Eh
Potential Energy	-2806.82697667	Eh
Kinetic Energy	1400.61552260	Eh
Virial Ratio	2.00399534
Dispersion correction	-0.076662350	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.67624	-3.61257	5.06368
y	-2.02487	-2.15026	-4.17513
z	-1.84687	1.24918	-0.59770
μ [Debye]			16.75077

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21145407	Eh
Final Single Point Energy	-1406.29312414
Nuclear Repulsion	1781.95763179	Eh
Zero point vibrational energy	0.31022785	Eh
Dispersion correction	-0.076662350	Eh


Total enthalpy	-1405.95748402	Eh
Final Gibbs free energy	-1406.02501263	Eh

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