30_FREQ_revPBE_DEF2-TZVP_DMSO

Title:	30_FREQ_revPBE_DEF2-TZVP_DMSO
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486329
Program:	Orca 6.1.0 - RELEASE
Author:	Ahmed, Yusef
Formula:	C14H13N3OS2
Calculation type:	Single point Minimum
Method:	DFT ( revPBE )

JOB |

Atomic coordinates [Å]

33
30_FREQ_revPBE_DEF2-TZVP_DMSO
S	4.529489	3.306254	-13.270867
S	5.654808	3.810729	-15.650562
O	4.290021	1.925447	-12.825279
N	4.200609	3.747712	-14.763512
C	6.716458	3.881384	-14.221054
C	3.572301	4.377599	-12.211609
N	6.127169	3.706922	-13.048060
C	2.948206	3.845917	-11.073893
H	3.032416	2.783270	-10.847200
N	8.044917	4.084261	-14.413528
H	8.315247	4.285108	-15.374560
C	2.217330	4.697654	-10.237526
H	1.732551	4.283620	-9.350259
C	2.096218	6.072258	-10.518144
C	2.738235	6.578681	-11.668611
H	2.661576	7.642820	-11.904638
C	3.472919	5.745811	-12.515053
H	3.961533	6.151112	-13.401713
C	1.283659	6.981812	-9.626347
H	1.119337	6.532708	-8.637552
H	1.776848	7.956306	-9.497024
H	0.295133	7.176366	-10.075063
C	9.132423	4.027457	-13.507126
C	10.413703	4.268683	-14.050540
C	9.003639	3.749503	-12.131844
C	11.545277	4.231773	-13.232175
H	10.515779	4.483096	-15.117544
C	10.150320	3.713945	-11.325968
H	8.024276	3.564148	-11.698106
C	11.422504	3.953694	-11.861872
H	12.527445	4.420705	-13.670904
H	10.037651	3.496303	-10.261401
H	12.306804	3.925227	-11.222384

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	N7	1.662155
S1	N4	1.590923
S1	O3	1.470551
S1	C6	1.784942
S2	C5	1.782017
S2	N4	1.704560
C5	N7	1.324241
C5	N10	1.357575
C6	C8	1.402347
C6	C17	1.404977
C8	C12	1.399695
C8	H9	1.089816
N10	H11	1.018332
N10	C23	1.416849
C12	C14	1.408173
C12	H13	1.092556
C14	C15	1.411462
C14	C19	1.510908
C15	H16	1.092693
C15	C17	1.396387
C17	H18	1.090495
C19	H22	1.102897
C19	H21	1.099817
C19	H20	1.098368
C23	C24	1.412504
C23	C25	1.408987
C24	C26	1.396976
C24	H27	1.093110
C25	H29	1.087031
C25	C28	1.401991
C26	C30	1.403614
C26	H31	1.092169
C28	C30	1.401116
C28	H32	1.092413
C30	H33	1.091669

Solvation input


CPCM Dielectric	-0.02741239651167Eh
Parameters:
Epsilon	47.3810
Refrac	1.4170
Epsilon function type	CPCM
Radii (Å):
S	2.1600
O	1.8240
N	1.8600
C	2.0400
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-1577.10348382926009	Eh
Nuclear Repulsion	1736.22695011422525	Eh
Electronic Energy	-3313.30302154697347	Eh
One Electron Energy	-5610.96857279085361	Eh
Two Electron Energy	2297.66555124388015	Eh
Potential Energy	-3149.14073278895739	Eh
Kinetic Energy	1572.03724895969754	Eh
Virial Ratio	2.00322271935536

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	0.424836833	0.680292191	1.105129024
y	11.037257096	-8.798909062	2.238348034
z	14.975828083	-14.476713474	0.499114608
μ [Debye]			6.470674631

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1577.10348383	Eh
Final Single Point Energy	-1577.10348383	Eh
CPCM Dielectric	-0.0274124	Eh
Nuclear Repulsion	1736.22695011	Eh
Zero point vibrational energy	0.2406864	Eh


Total enthalpy	-1576.84333569	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.0279733	Eh
Rotational entropy	0.0165229	Eh
Translational entropy	0.02044313	Eh
Final entropy	0.06493933	Eh
Final Gibbs free energy	-1576.90827502	Eh

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