/GSH GSH-H_tt_145_OptFreq

Title:	/GSH GSH-H_tt_145_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302335
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_145_OptFreq
N	-0.710703	2.959176	2.052806
H	-1.336844	3.421422	1.410028
C	-0.684860	3.411837	3.420894
H	0.262268	3.147562	3.888917
C	-1.814755	2.798480	4.235437
O	-2.705028	2.129196	3.780751
C	-0.366099	1.689352	1.762989
C	-0.758416	1.213944	0.352701
O	0.211658	0.954766	2.551450
N	0.008770	0.022693	0.030419
H	-0.516670	1.996558	-0.367533
C	-2.251162	0.865407	0.255921
H	-0.447207	-0.869261	0.128036
H	-2.423775	0.392007	-0.711737
H	-2.525173	0.151890	1.034394
O	-1.698549	3.114369	5.528199
H	-2.447168	2.728013	6.002700
H	-0.780688	4.497545	3.454427
S	-3.374617	2.278269	0.323914
H	-3.525884	2.286870	1.654872
C	1.343787	0.049107	0.022914
O	1.973540	1.115460	0.032337
C	2.081175	-1.273581	0.058471
H	1.464116	-2.087358	-0.323268
H	2.934900	-1.180052	-0.615214
C	2.546571	-1.632431	1.486776
H	3.309843	-2.411809	1.418648
H	1.717931	-2.050916	2.057137
C	3.067478	-0.447890	2.305957
H	2.223581	0.191835	2.582684
N	4.001818	0.408158	1.512693
H	4.752906	-0.139778	1.096478
H	3.403311	0.868163	0.765223
C	3.802215	-0.855195	3.570987
O	4.889754	-0.424433	3.851862
O	3.093991	-1.706967	4.302860
H	3.589644	-1.915335	5.108011
H	4.446092	1.093633	2.123706

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	1.441261
N1	C7	1.347293
N1	H2	1.009400
C3	C5	1.521956
C3	H18	1.090445
C3	H4	1.089008
C5	O16	1.335861
C5	O6	1.203024
C7	C8	1.539103
C7	O9	1.222739
C8	C12	1.535948
C8	N10	1.453107
C8	H11	1.090717
N10	C21	1.335299
N10	H13	1.006492
C12	S19	1.806365
C12	H14	1.090993
C12	H15	1.090967
O16	H17	0.966878
S19	H20	1.339554
C21	C23	1.514764
C21	O22	1.238461
C23	C26	1.544481
C23	H25	1.091534
C23	H24	1.090284
C26	C29	1.531515
C26	H27	1.093003
C26	H28	1.089535
C29	C34	1.518564
C29	N31	1.495017
C29	H30	1.094526
N31	H33	1.062321
N31	H38	1.020094
N31	H32	1.018627
C34	O36	1.327680
C34	O35	1.202991
O36	H37	0.968172

Total SCF energy

	Value	Units
Total Energy	-1406.25447391	Eh
Nuclear Repulsion	1847.41047501	Eh
Electronic Energy	-3253.66494892	Eh
One Electron Energy	-5579.55783838	Eh
Two Electron Energy	2325.89288946	Eh
Potential Energy	-2806.93023371	Eh
Kinetic Energy	1400.67575980	Eh
Virial Ratio	2.00398287
Dispersion correction	-0.080256677	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.37986	-3.72688	2.65298
y	-6.07463	4.53961	-1.53502
z	-5.12217	4.72259	-0.39958
μ [Debye]			7.85669

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25447391	Eh
Nuclear Repulsion	1847.41047501	Eh
Zero point vibrational energy	0.31119581	Eh
Dispersion correction	-0.080256677	Eh

Report data

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