/GSH GSH-H_cc_078_OptFreq

Title:	/GSH GSH-H_cc_078_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303427
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_078_OptFreq
N	-0.914628	-1.514194	-2.473785
H	-1.077016	-2.264561	-3.132348
C	-1.228883	-0.195856	-2.982370
H	-2.300124	-0.043913	-3.132451
C	-0.530093	0.049354	-4.303996
O	0.361005	-0.634371	-4.772430
C	-1.024117	-2.004389	-1.190390
C	-0.884105	-1.122554	0.067464
O	-1.151645	-3.198375	-1.018807
N	-0.008663	0.028731	-0.039122
H	-0.472142	-1.828143	0.790303
C	-2.249583	-0.729821	0.636981
H	-0.422957	0.945983	0.059917
H	-2.868795	-1.623880	0.683277
H	-2.101584	-0.348210	1.646350
O	-1.022810	1.115100	-4.908506
H	-0.542900	1.268470	-5.733759
H	-0.881000	0.581930	-2.304095
S	-3.053983	0.552748	-0.367432
H	-3.949258	0.930098	0.549608
C	1.352146	0.011368	-0.033353
O	2.006434	1.037616	-0.004116
C	2.065719	-1.328601	-0.169790
H	2.591125	-1.521086	0.766905
H	1.385734	-2.161424	-0.345056
C	3.077454	-1.231026	-1.320023
H	3.475565	-2.229309	-1.523443
H	3.911346	-0.586671	-1.047614
C	2.368000	-0.688787	-2.564373
H	1.317361	-0.964779	-2.551817
N	2.888820	-1.288259	-3.848276
H	3.788590	-0.885626	-4.114772
H	2.998313	-2.297838	-3.756790
C	2.452053	0.830322	-2.751508
O	1.504993	1.544684	-2.898470
O	3.732190	1.217982	-2.824945
H	3.765584	2.181446	-2.911217
H	2.173775	-1.104615	-4.571984

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	1.447560
N1	C7	1.378181
N1	H2	1.011497
C3	C5	1.514969
C3	H4	1.092322
C3	H18	1.089050
C5	O16	1.320612
C5	O6	1.216949
C7	C8	1.542541
C7	O9	1.212974
C8	C12	1.530725
C8	N10	1.450247
C8	H11	1.090901
N10	C21	1.360932
N10	H13	1.011335
C12	S19	1.816835
C12	H15	1.089200
C12	H14	1.088535
O16	H17	0.966891
S19	H20	1.335991
C21	C23	1.524244
C21	O22	1.217429
C23	C26	1.534980
C23	H24	1.091100
C23	H25	1.089354
C26	C29	1.531586
C26	H27	1.093819
C26	H28	1.088474
C29	C34	1.532898
C29	N31	1.509645
C29	H30	1.086357
N31	H38	1.033812
N31	H32	1.021136
N31	H33	1.019612
C34	O36	1.339561
C34	O35	1.195338
O36	H37	0.967895

Total SCF energy

	Value	Units
Total Energy	-1406.20907637	Eh
Nuclear Repulsion	1968.42093421	Eh
Electronic Energy	-3374.63001058	Eh
One Electron Energy	-5820.39977172	Eh
Two Electron Energy	2445.76976114	Eh
Potential Energy	-2806.85442171	Eh
Kinetic Energy	1400.64534535	Eh
Virial Ratio	2.00397226
Dispersion correction	-0.086139957	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.23038	-2.80850	2.42188
y	-6.12024	5.36191	-0.75833
z	2.36119	-4.53509	-2.17391
μ [Debye]			8.49373

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.20907637	Eh
Final Single Point Energy	-1406.30076658
Nuclear Repulsion	1968.42093421	Eh
Zero point vibrational energy	0.31138879	Eh
Dispersion correction	-0.086139957	Eh


Total enthalpy	-1405.96487487	Eh
Final Gibbs free energy	-1406.03052597	Eh

Report data

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