/GSH GSH-H_tt_305_OptFreq

Title:	/GSH GSH-H_tt_305_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302183
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H18N3O6S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/GSH GSH-H_tt_305_OptFreq
N	0.246207	2.642095	-1.584440
H	1.039644	2.617463	-0.965079
C	0.281557	3.521758	-2.745578
H	1.316969	3.699124	-3.022585
C	-0.369674	4.876697	-2.447075
O	0.245929	5.901405	-2.457713
C	-0.877845	1.982854	-1.238804
C	-0.850082	1.195001	0.079374
O	-1.897647	2.023580	-1.910625
N	0.027016	0.011834	0.011812
H	-1.861556	0.805675	0.176551
C	-0.562657	2.084965	1.293555
H	-0.437220	-0.879451	-0.041156
H	-0.608384	1.470272	2.193759
H	0.428003	2.529617	1.252202
O	-1.673938	4.826746	-2.137809
H	-2.016673	3.920365	-2.220184
H	-0.247610	3.040315	-3.571841
S	-1.824036	3.359348	1.506560
H	-1.432647	4.163493	0.509965
C	1.355676	0.003220	0.030574
O	2.042287	1.041807	0.072014
C	2.061177	-1.337001	-0.001180
H	2.733422	-1.337775	0.860700
H	1.366112	-2.162861	0.149457
C	2.853146	-1.607184	-1.297145
H	2.180280	-1.965517	-2.075317
H	3.549981	-2.423081	-1.096180
C	3.633346	-0.442939	-1.913944
H	4.367459	-0.848462	-2.614896
N	4.370383	0.371561	-0.897182
H	4.806501	1.172476	-1.359929
H	3.612528	0.749360	-0.253475
C	2.827028	0.585251	-2.713677
O	3.188068	1.727008	-2.809299
O	1.761267	0.055040	-3.297688
H	1.322295	0.733245	-3.832006
H	5.070867	-0.165481	-0.391875

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	1.457154
N1	C7	1.348168
N1	H2	1.006855
C3	C5	1.532666
C3	H18	1.092939
C3	H4	1.086402
C5	O16	1.341359
C5	O6	1.195453
C7	C8	1.535929
C7	O9	1.221883
C8	C12	1.532607
C8	N10	1.474364
C8	H11	1.088163
N10	C21	1.328820
N10	H13	1.006335
C12	S19	1.805686
C12	H14	1.091011
C12	H15	1.086661
O16	H17	0.972512
S19	H20	1.339043
C21	C23	1.514903
C21	O22	1.245719
C23	C26	1.542640
C23	H24	1.093047
C23	H25	1.089886
C26	C29	1.531215
C26	H28	1.091629
C26	H27	1.089359
C29	C34	1.531958
C29	N31	1.496810
C29	H30	1.093025
N31	H33	1.063689
N31	H32	1.022643
N31	H38	1.017068
C34	O36	1.325911
C34	O35	1.201292
O36	H37	0.968584

Total SCF energy

	Value	Units
Total Energy	-1406.22230812	Eh
Nuclear Repulsion	1918.34304302	Eh
Electronic Energy	-3324.56535115	Eh
One Electron Energy	-5719.47128365	Eh
Two Electron Energy	2394.90593250	Eh
Potential Energy	-2806.85243617	Eh
Kinetic Energy	1400.63012805	Eh
Virial Ratio	2.00399262
Dispersion correction	-0.083051396	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	11.93968	-7.01193	4.92776
y	-15.64976	9.64372	-6.00604
z	2.89077	-2.39938	0.49139
μ [Debye]			19.78636

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22230812	Eh
Final Single Point Energy	-1406.31099719
Nuclear Repulsion	1918.34304302	Eh
Zero point vibrational energy	0.31137244	Eh
Dispersion correction	-0.083051396	Eh


Total enthalpy	-1405.97566139	Eh
Final Gibbs free energy	-1406.04077433	Eh

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