/GSH GSH-H_cc_232_OptFreq

Title:	/GSH GSH-H_cc_232_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303275
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_232_OptFreq
N	-0.325630	-2.123605	2.133307
H	-0.073148	-2.965775	2.626873
C	-0.679147	-0.971771	2.916704
H	-1.453784	-0.375143	2.436709
C	0.474646	-0.039655	3.254039
O	1.646458	-0.247835	3.039299
C	-0.513960	-2.326375	0.792247
C	-0.947329	-1.115954	-0.044650
O	-0.348989	-3.418105	0.295587
N	0.001346	-0.009818	0.035980
H	-1.859951	-0.741755	0.432283
C	-1.366641	-1.492260	-1.468851
H	-0.391126	0.918406	-0.027567
H	-2.112300	-2.284068	-1.417082
H	-1.848048	-0.621283	-1.916698
O	0.012849	1.053679	3.855482
H	0.751136	1.620143	4.115622
H	-1.107359	-1.292218	3.870091
S	-0.070139	-1.964566	-2.630426
H	0.091809	-3.210722	-2.172803
C	1.352155	0.007867	0.018460
O	1.920985	1.106923	0.029851
C	2.131512	-1.290145	0.029700
H	1.958941	-1.783599	0.987272
H	1.716574	-1.934791	-0.741489
C	3.629838	-1.107995	-0.215472
H	3.802290	-0.376085	-1.007804
H	4.043850	-2.055867	-0.557837
C	4.419127	-0.710795	1.034296
H	4.283608	-1.464756	1.811988
N	3.972950	0.607915	1.578111
H	3.271817	1.025198	0.904000
H	3.473504	0.494387	2.461090
C	5.914152	-0.573017	0.764861
O	6.520503	0.442107	0.990368
O	6.435207	-1.689160	0.274667
H	7.382806	-1.556632	0.126522
H	4.800907	1.203841	1.686885

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	1.437152
N1	C7	1.369316
N1	H2	1.008268
C3	C5	1.521142
C3	H18	1.093160
C3	H4	1.089230
C5	O16	1.330552
C5	O6	1.209378
C7	C8	1.534055
C7	O9	1.210686
C8	C12	1.531593
C8	N10	1.459460
C8	H11	1.095613
N10	C21	1.351038
N10	H13	1.009788
C12	S19	1.803676
C12	H15	1.091293
C12	H14	1.088874
O16	H17	0.966241
S19	H20	1.337367
C21	C23	1.514054
C21	O22	1.237587
C23	C26	1.529140
C23	H24	1.090973
C23	H25	1.087416
C26	C29	1.530577
C26	H27	1.092347
C26	H28	1.089532
C29	C34	1.525345
C29	N31	1.494592
C29	H30	1.091617
N31	H32	1.058366
N31	H38	1.025901
N31	H33	1.020778
C34	O36	1.325731
C34	O35	1.203741
O36	H37	0.968222

Total SCF energy

	Value	Units
Total Energy	-1406.24566716	Eh
Nuclear Repulsion	1891.62734230	Eh
Electronic Energy	-3297.87300946	Eh
One Electron Energy	-5666.89313334	Eh
Two Electron Energy	2369.02012388	Eh
Potential Energy	-2806.91465039	Eh
Kinetic Energy	1400.66898323	Eh
Virial Ratio	2.00398144
Dispersion correction	-0.083535931	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.60354	3.21810	0.61456
y	-0.16609	1.06123	0.89514
z	1.84666	0.35867	2.20533
μ [Debye]			6.24808

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24566716	Eh
Final Single Point Energy	-1406.33379825
Nuclear Repulsion	1891.6273423	Eh
Zero point vibrational energy	0.31108242	Eh
Dispersion correction	-0.083535931	Eh


Total enthalpy	-1405.99935481	Eh
Final Gibbs free energy	-1406.06445518	Eh

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