44_FREQ_M06_DEF2-TZVP_DMSO

Title:	44_FREQ_M06_DEF2-TZVP_DMSO
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486308
Program:	Orca 6.1.0 - RELEASE
Author:	Ahmed, Yusef
Formula:	C12H15N3O4S2
Calculation type:	Single point Minimum
Method:	DFT ( M06 )

JOB |

Atomic coordinates [Å]

36
44_FREQ_M06_DEF2-TZVP_DMSO
S	0.084223	13.193875	6.528630
S	0.921125	15.356451	7.776080
N	1.007763	13.769848	7.649792
O	-0.835434	12.177062	6.930550
C	-0.345000	15.582399	6.454883
N	-0.688617	14.466785	5.879815
O	0.379559	15.768714	9.036848
C	-1.772788	16.968203	5.073773
H	-2.688221	17.382712	5.506055
H	-1.997340	16.010075	4.610350
N	-0.815003	16.768508	6.164402
O	2.129214	16.001782	7.346749
C	-1.175453	17.936418	4.077693
H	-0.292566	17.480236	3.606069
H	-1.905226	18.165387	3.300228
O	-0.818791	19.150191	4.697914
C	0.137275	18.943355	5.710650
H	0.377806	19.916128	6.141066
H	1.055349	18.510716	5.284478
C	-0.397316	18.025071	6.786637
H	0.355822	17.852115	7.551862
H	-1.278082	18.468968	7.259874
C	1.099807	12.561865	5.250717
C	2.273406	13.227618	4.922186
H	2.580382	14.107770	5.476782
C	3.046199	12.744766	3.889169
H	3.967749	13.253143	3.625611
C	2.667709	11.606052	3.177254
C	1.488995	10.960434	3.529756
H	1.185682	10.071788	2.987073
C	0.697263	11.430132	4.562663
H	-0.219128	10.921146	4.833522
C	3.524145	11.101972	2.065312
H	3.647116	11.867051	1.294995
H	3.097606	10.212460	1.602179
H	4.524748	10.855519	2.428550

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	N6	1.624359
S1	O4	1.428712
S1	C23	1.750403
S1	N3	1.562586
S2	O7	1.432756
S2	N3	1.593977
S2	O12	1.435359
S2	C5	1.843824
C5	N6	1.301296
C5	N11	1.308486
C8	H9	1.093939
C8	H10	1.087747
C8	N11	1.465163
C8	C13	1.512093
N11	C20	1.463075
C13	H14	1.100009
C13	O16	1.408945
C13	H15	1.090618
O16	C17	1.408005
C17	H18	1.090596
C17	C20	1.512211
C17	H19	1.100754
C20	H21	1.087520
C20	H22	1.093959
C23	C24	1.388702
C23	C31	1.384297
C24	H25	1.084656
C24	C26	1.377490
C26	H27	1.084972
C26	C28	1.395259
C28	C29	1.389405
C28	C33	1.491306
C29	H30	1.084525
C29	C31	1.383601
C31	H32	1.082684
C33	H34	1.092637
C33	H35	1.089798
C33	H36	1.092651

Solvation input


CPCM Dielectric	-0.03077741000574Eh
Parameters:
Epsilon	47.3810
Refrac	1.4170
Epsilon function type	CPCM
Radii (Å):
S	2.1600
N	1.8600
O	1.8240
C	2.0400
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-1727.54905621613261	Eh
Nuclear Repulsion	2169.04368094299298	Eh
Electronic Energy	-3896.56197116353951	Eh
One Electron Energy	-6682.24578215156271	Eh
Two Electron Energy	2785.68381098802320	Eh
Potential Energy	-3449.47031189738118	Eh
Kinetic Energy	1721.92125568124857	Eh
Virial Ratio	2.00326832630489

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	3.646164722	-3.693513396	-0.047348674
y	4.598949827	-3.931137391	0.667812436
z	-20.363464676	16.657215593	-3.706249083
μ [Debye]			9.572998987

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1727.54905622	Eh
Final Single Point Energy	-1727.54905622	Eh
CPCM Dielectric	-0.03077741	Eh
Nuclear Repulsion	2169.04368094	Eh
Zero point vibrational energy	0.27618634	Eh


Total enthalpy	-1727.25291911	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02848664	Eh
Rotational entropy	0.01642572	Eh
Translational entropy	0.02055954	Eh
Final entropy	0.06547189	Eh
Final Gibbs free energy	-1727.318391	Eh

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