33_FREQ_M06_DEF2-TZVP_DMSO

Title:	33_FREQ_M06_DEF2-TZVP_DMSO
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486338
Program:	Orca 6.1.0 - RELEASE
Author:	Ahmed, Yusef
Formula:	C12H15N3O2S2
Calculation type:	Single point Minimum
Method:	DFT ( M06 )

JOB |

Atomic coordinates [Å]

34
33_FREQ_M06_DEF2-TZVP_DMSO
S	5.604985	5.311938	3.506039
S	4.731053	3.796172	5.516919
C	6.446225	3.708282	5.121808
N	4.327018	4.768335	4.210256
O	5.880582	6.724230	3.566447
C	6.837756	2.265012	7.042565
H	5.764256	2.068037	6.988674
H	7.030828	2.900962	7.915094
N	6.828350	4.436550	4.099681
C	7.576156	0.953740	7.175221
H	7.337798	0.490238	8.133319
H	7.265118	0.271956	6.369945
N	7.274592	2.953704	5.837728
O	8.970150	1.145593	7.127412
C	9.348174	1.698009	5.886049
H	9.049951	1.021088	5.071985
H	10.435316	1.786851	5.882352
C	8.722121	3.054907	5.680378
H	9.110411	3.762051	6.423966
H	8.946514	3.437690	4.686531
C	5.494982	4.892880	1.800169
C	5.737469	5.842517	0.823426
H	5.990189	6.857028	1.104341
C	5.651560	5.475894	-0.508772
H	5.839696	6.215362	-1.279969
C	5.330814	4.175037	-0.876421
C	5.097844	3.235322	0.128119
H	4.852317	2.214653	-0.146441
C	5.174511	3.585304	1.458940
H	4.988811	2.850165	2.235352
C	5.214509	3.785949	-2.312064
H	4.163415	3.715325	-2.605738
H	5.661833	2.806843	-2.492986
H	5.692673	4.516488	-2.964945

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	O5	1.440198
S1	C21	1.760029
S1	N4	1.557121
S1	N9	1.617200
S2	N4	1.678009
S2	C3	1.762286
C3	N13	1.329707
C3	N9	1.311921
C6	H8	1.096821
C6	C10	1.510717
C6	N13	1.454907
C6	H7	1.092751
C10	O14	1.407946
C10	H11	1.090688
C10	H12	1.100020
N13	C18	1.459569
O14	C15	1.410336
C15	H17	1.090772
C15	H16	1.099936
C15	C18	1.508448
C18	H19	1.097153
C18	H20	1.088396
C21	C22	1.383704
C21	C29	1.388846
C22	C24	1.384393
C22	H23	1.082596
C24	C26	1.389343
C24	H25	1.084875
C26	C27	1.395149
C26	C31	1.491974
C27	C29	1.378205
C27	H28	1.085095
C29	H30	1.085232
C31	H33	1.091549
C31	H32	1.093632
C31	H34	1.090221

Solvation input


CPCM Dielectric	-0.02737857050459Eh
Parameters:
Epsilon	47.3810
Refrac	1.4170
Epsilon function type	CPCM
Radii (Å):
S	2.1600
C	2.0400
N	1.8600
O	1.8240
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-1577.10036810133874	Eh
Nuclear Repulsion	1765.85575350625845	Eh
Electronic Energy	-3342.92874200112965	Eh
One Electron Energy	-5672.77555871454933	Eh
Two Electron Energy	2329.84681671341968	Eh
Potential Energy	-3149.10603682897545	Eh
Kinetic Energy	1572.00566872763648	Eh
Virial Ratio	2.00324089122263

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	8.344470792	-7.392304779	0.952166013
y	-12.127851990	9.501960848	-2.625891142
z	-8.644192902	7.975429981	-0.668762921
μ [Debye]			7.300390889

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1577.1003681	Eh
Final Single Point Energy	-1577.1003681	Eh
CPCM Dielectric	-0.02737857	Eh
Nuclear Repulsion	1765.85575351	Eh
Zero point vibrational energy	0.2657287	Eh


Total enthalpy	-1576.81613736	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02601097	Eh
Rotational entropy	0.0162897	Eh
Translational entropy	0.0204148	Eh
Final entropy	0.06271547	Eh
Final Gibbs free energy	-1576.87885283	Eh

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