/GSH GSH-H_tt_309_OptFreq

Title:	/GSH GSH-H_tt_309_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302179
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H18N3O6S
Calculation type:	Geometry optimization Minimum
Method:	( Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/GSH GSH-H_tt_309_OptFreq
N	-1.004577	2.382025	-2.846541
H	-1.564439	3.047409	-2.333859
C	-0.763031	2.545089	-4.265629
H	-1.299621	1.795644	-4.847460
C	0.722794	2.427267	-4.568030
O	1.573720	3.001125	-3.918046
C	-0.468773	1.326241	-2.212539
C	-0.812112	1.129592	-0.716846
O	0.241880	0.516515	-2.789237
N	-0.019231	-0.004366	-0.246448
H	-1.854142	0.805515	-0.669022
C	-0.657194	2.371319	0.173329
H	-0.420534	-0.909398	-0.427143
H	-0.610941	2.055426	1.214158
H	0.268610	2.894952	-0.052564
O	0.966968	1.666948	-5.617579
H	1.919330	1.498714	-5.675241
H	-1.097736	3.537939	-4.567415
S	-1.972632	3.595536	-0.029125
H	-2.986049	2.837679	0.408949
C	1.321101	0.043157	-0.240453
O	1.937496	1.115864	-0.188841
C	2.085936	-1.263575	-0.282192
H	2.727558	-1.294969	0.602952
H	1.411383	-2.115929	-0.199995
C	2.911460	-1.450182	-1.573784
H	2.241006	-1.531080	-2.429407
H	3.428448	-2.405965	-1.482582
C	3.949970	-0.360818	-1.931730
H	4.841179	-0.839220	-2.339606
N	4.363620	0.444760	-0.738604
H	3.447225	0.859266	-0.343685
H	4.840987	-0.121356	-0.042144
C	3.442877	0.589253	-3.023027
O	3.036075	0.165555	-4.069732
O	3.547981	1.861718	-2.677598
H	2.976769	2.408934	-3.281327
H	4.967423	1.215644	-1.018128

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	1.448705
N1	C7	1.343028
N1	H2	1.009467
C3	C5	1.520856
C3	H18	1.090346
C3	H4	1.090011
C5	O16	1.318810
C5	O6	1.214853
C7	C8	1.547143
C7	O9	1.221992
C8	C12	1.535675
C8	N10	1.461436
C8	H11	1.092309
N10	C21	1.341188
N10	H13	1.006369
C12	S19	1.808334
C12	H14	1.088693
C12	H15	1.087351
O16	H17	0.968825
S19	H20	1.339130
C21	C23	1.514683
C21	O22	1.238268
C23	C26	1.544190
C23	H24	1.093684
C23	H25	1.090085
C26	C29	1.547043
C26	H28	1.090466
C26	H27	1.090020
C29	C34	1.533202
C29	N31	1.497869
C29	H30	1.090635
N31	H32	1.080535
N31	H38	1.018319
N31	H33	1.016574
C34	O36	1.322700
C34	O35	1.200250
O36	H37	0.995097

Total SCF energy

	Value	Units
Total Energy	-1406.24690091	Eh
Nuclear Repulsion	1944.96869984	Eh
Electronic Energy	-3351.21560075	Eh
One Electron Energy	-5775.06249965	Eh
Two Electron Energy	2423.84689890	Eh
Potential Energy	-2806.91090062	Eh
Kinetic Energy	1400.66399972	Eh
Virial Ratio	2.00398590
Dispersion correction	-0.084114145	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.95610	-2.24893	1.70717
y	-8.54670	6.64174	-1.90496
z	7.71100	-5.63901	2.07198
μ [Debye]			8.36727

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24690091	Eh
Nuclear Repulsion	1944.96869984	Eh
Zero point vibrational energy	0.31133005	Eh
Dispersion correction	-0.084114145	Eh

Report data

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