/GSH GSH-H_tt_126_OptFreq

Title:	/GSH GSH-H_tt_126_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302354
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_126_OptFreq
N	-0.080034	2.038598	-2.014524
H	-0.353408	1.122061	-2.322462
C	0.126310	3.068222	-2.998086
H	-0.796355	3.358558	-3.512090
C	1.131557	2.691045	-4.058352
O	1.717203	1.627471	-4.134352
C	-0.271754	2.382846	-0.698788
C	-0.755593	1.232744	0.205499
O	-0.160124	3.512361	-0.292932
N	0.033781	0.017850	0.013439
H	-1.757623	0.995613	-0.167178
C	-0.930001	1.655494	1.666169
H	-0.430814	-0.865279	0.141135
H	-1.387864	2.643104	1.666773
H	-1.611150	0.950957	2.142506
O	1.289738	3.672278	-4.933360
H	1.923914	3.406960	-5.612775
H	0.484549	3.961965	-2.483352
S	0.612400	1.682404	2.623442
H	0.015420	1.525917	3.809542
C	1.378658	0.024431	-0.004171
O	2.022617	1.073268	0.017483
C	2.088856	-1.298791	-0.193798
H	2.948209	-1.307420	0.476840
H	1.454688	-2.145247	0.070813
C	2.540691	-1.454426	-1.657127
H	1.663820	-1.672069	-2.275061
H	3.214994	-2.312279	-1.727882
C	3.222049	-0.214942	-2.250158
H	2.561037	0.645592	-2.206793
N	3.536139	-0.441810	-3.698982
H	3.202210	-1.339315	-4.042051
H	3.109504	0.308646	-4.254737
C	4.582633	0.128623	-1.611820
O	5.590854	-0.105765	-2.239807
O	4.560095	0.654419	-0.420431
H	3.625895	0.880686	-0.141512
H	4.575668	-0.419218	-3.742834

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	1.438783
N1	C7	1.373472
N1	H2	1.004788
C3	C5	1.508956
C3	H4	1.095356
C3	H18	1.091816
C5	O16	1.324190
C5	O6	1.216531
C7	C8	1.540964
C7	O9	1.205398
C8	C12	1.530586
C8	N10	1.461494
C8	H11	1.095072
N10	C21	1.345008
N10	H13	1.006018
C12	S19	1.815516
C12	H15	1.089602
C12	H14	1.088583
O16	H17	0.966529
S19	H20	1.337051
C21	C23	1.513690
C21	O22	1.230939
C23	C26	1.539386
C23	H25	1.090264
C23	H24	1.090100
C26	C29	1.533706
C26	H27	1.094584
C26	H28	1.093436
C29	C34	1.541655
C29	N31	1.499738
C29	H30	1.085972
N31	H38	1.040699
N31	H33	1.026677
N31	H32	1.017212
C34	O36	1.302450
C34	O35	1.210708
O36	H37	1.000861

Total SCF energy

	Value	Units
Total Energy	-1406.23507931	Eh
Nuclear Repulsion	1913.18166879	Eh
Electronic Energy	-3319.41674809	Eh
One Electron Energy	-5710.13622119	Eh
Two Electron Energy	2390.71947309	Eh
Potential Energy	-2806.89581928	Eh
Kinetic Energy	1400.66073997	Eh
Virial Ratio	2.00397979
Dispersion correction	-0.081858259	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.62223	4.26020	-1.36202
y	-10.11336	6.87166	-3.24170
z	-3.63317	0.28396	-3.34921
μ [Debye]			12.34302

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23507931	Eh
Nuclear Repulsion	1913.18166879	Eh
Zero point vibrational energy	0.31096906	Eh
Dispersion correction	-0.081858259	Eh

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