/GSH GSH-H_tt_353_OptFreq

Title:	/GSH GSH-H_tt_353_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302141
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_353_OptFreq
N	-3.299582	1.365792	-0.505340
H	-3.070210	2.344517	-0.537582
C	-4.591009	0.972716	-1.011815
H	-4.876253	0.016764	-0.569730
C	-4.560641	0.836202	-2.537012
O	-3.607349	1.132563	-3.199194
C	-2.284021	0.471105	-0.567261
C	-0.870282	1.047626	-0.434236
O	-2.461572	-0.722830	-0.724430
N	-0.015080	-0.105977	-0.237168
H	-0.823770	1.701634	0.441219
C	-0.493080	1.875287	-1.683670
H	-0.502720	-0.983727	-0.377101
H	-1.301246	2.562953	-1.927690
H	0.391641	2.465909	-1.460014
O	-5.682546	0.373581	-3.101954
H	-6.350320	0.151742	-2.444669
H	-5.336956	1.717404	-0.728608
S	-0.083776	0.903861	-3.144863
H	-1.335337	0.554064	-3.468226
C	1.304191	-0.069296	-0.206172
O	1.934809	1.008475	-0.163726
C	2.028241	-1.400610	-0.216387
H	2.421774	-1.574553	0.789798
H	1.318163	-2.201979	-0.418662
C	3.158172	-1.466110	-1.257108
H	2.838762	-0.997453	-2.192794
H	3.356270	-2.514309	-1.481868
C	4.495157	-0.862796	-0.807947
H	4.797734	-1.297692	0.145448
N	4.406023	0.616282	-0.650438
H	4.672994	1.042576	-1.543116
H	3.372564	0.883785	-0.385804
C	5.575966	-1.128567	-1.851795
O	6.013599	-0.260896	-2.559454
O	5.928082	-2.407701	-1.882487
H	6.591596	-2.537694	-2.575758
H	5.058883	0.961795	0.048375

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	1.441808
N1	C7	1.354866
N1	H2	1.005760
C3	C5	1.531595
C3	H18	1.091423
C3	H4	1.091168
C5	O16	1.338599
C5	O6	1.197948
C7	C8	1.532557
C7	O9	1.217254
C8	C12	1.545441
C8	N10	1.449485
C8	H11	1.093760
N10	C21	1.320145
N10	H13	1.013814
C12	S19	1.801744
C12	H14	1.088835
C12	H15	1.087009
O16	H17	0.962891
S19	H20	1.339151
C21	C23	1.515503
C21	O22	1.249428
C23	C26	1.537574
C23	H24	1.094318
C23	H25	1.089641
C26	C29	1.534035
C26	H27	1.094153
C26	H28	1.090175
C29	C34	1.525910
C29	N31	1.490109
C29	H30	1.090711
N31	H33	1.099830
N31	H32	1.024634
N31	H38	1.016831
C34	O36	1.327069
C34	O35	1.202147
O36	H37	0.968387

Total SCF energy

	Value	Units
Total Energy	-1406.25074998	Eh
Nuclear Repulsion	1797.46830048	Eh
Electronic Energy	-3203.71905046	Eh
One Electron Energy	-5480.16221739	Eh
Two Electron Energy	2276.44316694	Eh
Potential Energy	-2806.91293467	Eh
Kinetic Energy	1400.66218469	Eh
Virial Ratio	2.00398995
Dispersion correction	-0.078778876	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.89691	-2.32647	2.57044
y	-0.45268	0.15087	-0.30181
z	7.26189	-4.65915	2.60274
μ [Debye]			9.32965

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25074998	Eh
Nuclear Repulsion	1797.46830048	Eh
Zero point vibrational energy	0.30959689	Eh
Dispersion correction	-0.078778876	Eh

Report data

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