30_FREQ_M06L_DEF2-TZVP_DMSO

Title:	30_FREQ_M06L_DEF2-TZVP_DMSO
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486320
Program:	Orca 6.1.0 - RELEASE
Author:	Ahmed, Yusef
Formula:	C14H13N3OS2
Calculation type:	Single point Minimum
Method:	DFT ( M06L )

JOB |

Atomic coordinates [Å]

33
30_FREQ_M06L_DEF2-TZVP_DMSO
S	4.529346	3.244235	-13.270331
S	5.606769	3.845482	-15.619951
O	4.259845	1.896001	-12.825136
N	4.196416	3.667244	-14.738262
C	6.669723	3.861451	-14.222815
C	3.618390	4.315679	-12.216095
N	6.097360	3.627738	-13.065913
C	2.928919	3.800519	-11.128633
H	2.941054	2.735936	-10.939640
N	7.980674	4.087592	-14.407161
H	8.253836	4.292544	-15.356357
C	2.231924	4.665344	-10.300611
H	1.690955	4.268320	-9.450262
C	2.215286	6.037586	-10.539897
C	2.922839	6.530048	-11.640539
H	2.922987	7.595176	-11.838650
C	3.619563	5.682190	-12.477806
H	4.164186	6.068526	-13.330726
C	1.448425	6.964570	-9.657018
H	1.140008	6.478116	-8.734568
H	2.034137	7.848036	-9.405507
H	0.547862	7.320143	-10.160843
C	9.047185	4.058685	-13.495368
C	10.319151	4.289604	-14.024391
C	8.903095	3.822473	-12.129162
C	11.429429	4.283510	-13.201397
H	10.425916	4.472274	-15.087105
C	10.028511	3.817707	-11.318000
H	7.926850	3.645802	-11.708088
C	11.292288	4.046760	-11.839730
H	12.407185	4.464378	-13.629115
H	9.905947	3.632753	-10.258277
H	12.160739	4.041863	-11.194566

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	1.627123
S1	N4	1.563522
S1	O3	1.445187
S1	C6	1.757625
S2	C5	1.755595
S2	N4	1.672794
C5	N7	1.311733
C5	N10	1.343025
C6	C8	1.386843
C6	C17	1.391347
C8	C12	1.385404
C8	H9	1.081297
N10	H11	1.008760
N10	C23	1.403441
C12	C14	1.393048
C12	H13	1.083222
C14	C15	1.398057
C14	C19	1.492264
C15	H16	1.083395
C15	C17	1.380327
C17	H18	1.083209
C19	H22	1.091460
C19	H21	1.089417
C19	H20	1.087507
C23	C24	1.396813
C23	C25	1.393943
C24	C26	1.382054
C24	H27	1.083572
C25	H29	1.077762
C25	C28	1.387288
C26	C30	1.388883
C26	H31	1.082434
C28	C30	1.386290
C28	H32	1.082702
C30	H33	1.081882

Solvation input


CPCM Dielectric	-0.02561833502186Eh
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	-1577.34593585175548	Eh
Nuclear Repulsion	1761.91086080678110	Eh
Electronic Energy	-3339.23117832351454	Eh
One Electron Energy	-5662.15932530073678	Eh
Two Electron Energy	2322.92814697722224	Eh
Potential Energy	-3150.19538588331534	Eh
Kinetic Energy	1572.84945003155985	Eh
Virial Ratio	2.00285881513969

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	0.773373233	0.432926792	1.206300025
y	11.300871756	-9.035197486	2.265674270
z	14.900056277	-14.482434592	0.417621685
μ [Debye]			6.610066542

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1577.34593585	Eh
Final Single Point Energy	-1577.34593585	Eh
CPCM Dielectric	-0.02561834	Eh
Nuclear Repulsion	1761.91086081	Eh
Zero point vibrational energy	0.25010659	Eh


Total enthalpy	-1577.07714442	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02626325	Eh
Rotational entropy	0.01648051	Eh
Translational entropy	0.02044313	Eh
Final entropy	0.06318689	Eh
Final Gibbs free energy	-1577.14033131	Eh

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