33_FREQ_TPSS_DEF2-TZVP_DMSO

Title:	33_FREQ_TPSS_DEF2-TZVP_DMSO
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486342
Program:	Orca 6.1.0 - RELEASE
Author:	Ahmed, Yusef
Formula:	C12H15N3O2S2
Calculation type:	Single point Minimum
Method:	DFT ( TPSS )

JOB |

Atomic coordinates [Å]

34
33_FREQ_TPSS_DEF2-TZVP_DMSO
S	5.562035	5.208095	3.483958
S	4.733472	3.759220	5.579918
C	6.458081	3.673837	5.165700
N	4.275215	4.584594	4.160921
O	5.821575	6.647040	3.575555
C	6.882735	2.301955	7.153977
H	5.803033	2.123722	7.104816
H	7.099842	2.942411	8.018299
N	6.825445	4.353305	4.085444
C	7.612414	0.965781	7.283043
H	7.399787	0.518296	8.256595
H	7.289074	0.281514	6.484736
N	7.315230	2.978616	5.924697
O	9.034200	1.147569	7.214847
C	9.399177	1.699134	5.938373
H	9.079274	1.015134	5.138476
H	10.488599	1.780806	5.934761
C	8.773992	3.075586	5.737237
H	9.178008	3.785875	6.470650
H	8.971693	3.446676	4.731024
C	5.446252	4.826351	1.754669
C	5.795262	5.793324	0.810313
H	6.119233	6.776486	1.134042
C	5.717685	5.475440	-0.545502
H	5.989374	6.225732	-1.283796
C	5.295611	4.208626	-0.971661
C	4.953199	3.253994	0.001950
H	4.625672	2.264796	-0.308503
C	5.024408	3.552373	1.358204
H	4.753113	2.811027	2.103198
C	5.191579	3.878389	-2.439133
H	4.140243	3.859150	-2.753000
H	5.610312	2.888640	-2.649200
H	5.713154	4.620618	-3.049228

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	C21	1.774704
S1	O5	1.465030
S1	N4	1.582068
S1	N9	1.639712
S2	N4	1.704346
S2	C3	1.775709
C3	N13	1.339445
C3	N9	1.328001
C6	H8	1.097439
C6	C10	1.527891
C6	N13	1.468350
C6	H7	1.095418
C10	O14	1.434982
C10	H11	1.092363
C10	H12	1.100029
N13	C18	1.473951
O14	C15	1.437643
C15	H17	1.092485
C15	H16	1.100013
C15	C18	1.525101
C18	H19	1.098014
C18	H20	1.090531
C21	C22	1.395942
C21	C29	1.399342
C22	C24	1.394741
C22	H23	1.084604
C24	H25	1.087121
C24	C26	1.401633
C26	C31	1.507764
C26	C27	1.405876
C27	C29	1.390513
C27	H28	1.087275
C29	H30	1.085454
C31	H34	1.093234
C31	H33	1.095020
C31	H32	1.097356

Solvation input


CPCM Dielectric	-0.02802752600702Eh
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	-1577.84298816799651	Eh
Nuclear Repulsion	1746.13567462399328	Eh
Electronic Energy	-3323.95063526598278	Eh
One Electron Energy	-5633.83896943727268	Eh
Two Electron Energy	2309.88833417128990	Eh
Potential Energy	-3150.52529815093658	Eh
Kinetic Energy	1572.68230998294007	Eh
Virial Ratio	2.00328144988489

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	8.575905883	-7.439883763	1.136022120
y	-11.334233899	8.851858959	-2.482374940
z	-8.686409681	7.976074924	-0.710334757
μ [Debye]			7.170081503

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1577.84298817	Eh
Final Single Point Energy	-1577.84298817	Eh
CPCM Dielectric	-0.02802753	Eh
Nuclear Repulsion	1746.13567462	Eh
Zero point vibrational energy	0.2608729	Eh


Total enthalpy	-1577.56293405	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.0275378	Eh
Rotational entropy	0.01631839	Eh
Translational entropy	0.0204148	Eh
Final entropy	0.064271	Eh
Final Gibbs free energy	-1577.62720505	Eh

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