/GSH GSH-H_tt_355_OptFreq

Title:	/GSH GSH-H_tt_355_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302139
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_355_OptFreq
N	-0.337922	3.101148	-1.906361
H	-0.585698	3.706849	-1.145365
C	-0.054597	3.693907	-3.191332
H	-0.486285	3.080443	-3.985508
C	1.427876	3.828089	-3.494954
O	2.320588	3.288624	-2.890952
C	-0.215550	1.782028	-1.690760
C	-0.718749	1.238840	-0.335485
O	0.199713	1.016015	-2.556592
N	0.000401	0.014057	-0.041600
H	-1.757597	0.948912	-0.512259
C	-0.704297	2.241818	0.823852
H	-0.496694	-0.855918	-0.109834
H	0.294912	2.641721	0.981159
H	-1.381863	3.068445	0.600683
O	1.610848	4.610746	-4.557837
H	2.556884	4.663207	-4.750456
H	-0.518295	4.677672	-3.248723
S	-1.353141	1.547024	2.358244
H	-0.268027	0.835757	2.680387
C	1.345323	-0.002371	-0.035396
O	1.997255	1.041222	-0.004350
C	2.015078	-1.349280	-0.190723
H	2.931770	-1.345746	0.400419
H	1.373568	-2.148157	0.185017
C	2.327735	-1.632751	-1.672032
H	1.416974	-1.552470	-2.272427
H	2.678762	-2.660504	-1.755950
C	3.414469	-0.746458	-2.289363
H	4.297214	-0.740092	-1.644191
N	2.981170	0.665665	-2.462434
H	2.004053	0.740494	-2.792694
H	2.969232	1.155209	-1.556304
C	3.867575	-1.223766	-3.666985
O	3.941315	-0.489094	-4.615146
O	4.192778	-2.512705	-3.665737
H	4.505167	-2.755518	-4.549173
H	3.569262	1.151480	-3.138708

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	1.443186
N1	C7	1.342213
N1	H2	1.003684
C3	C5	1.519183
C3	H4	1.092432
C3	H18	1.089084
C5	O16	1.332573
C5	O6	1.205311
C7	C8	1.544355
C7	O9	1.228367
C8	C12	1.533048
C8	N10	1.450393
C8	H11	1.092938
N10	C21	1.345037
N10	H13	1.004299
C12	S19	1.805020
C12	H15	1.091885
C12	H14	1.087698
O16	H17	0.966870
S19	H20	1.336843
C21	C23	1.512237
C21	O22	1.230880
C23	C26	1.540255
C23	H25	1.091293
C23	H24	1.090773
C26	C29	1.532189
C26	H27	1.093803
C26	H28	1.089283
C29	C34	1.526752
C29	N31	1.487210
C29	H30	1.093401
N31	H32	1.034132
N31	H33	1.029984
N31	H38	1.019419
C34	O36	1.329332
C34	O35	1.201744
O36	H37	0.967990

Total SCF energy

	Value	Units
Total Energy	-1406.26171546	Eh
Nuclear Repulsion	1881.53337261	Eh
Electronic Energy	-3287.79508808	Eh
One Electron Energy	-5647.23290521	Eh
Two Electron Energy	2359.43781714	Eh
Potential Energy	-2806.95469339	Eh
Kinetic Energy	1400.69297793	Eh
Virial Ratio	2.00397570
Dispersion correction	-0.081382638	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.05813	0.59060	0.64873
y	-3.96141	3.16494	-0.79646
z	1.88667	-2.73923	-0.85257
μ [Debye]			3.39316

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.26171546	Eh
Nuclear Repulsion	1881.53337261	Eh
Zero point vibrational energy	0.31135214	Eh
Dispersion correction	-0.081382638	Eh

Report data

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