L1- opt freq

Title:	L1- opt freq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486494
Program:	Orca 6.1.1 - RELEASE
Author:	Zlatar, Matija
Formula:	C6H7N4S2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( WB97X-D4REV )

JOB |

Atomic coordinates [Å]

19
L1- opt freq
S	1.214750	3.428052	-0.238777
S	-0.642613	0.578571	5.399221
N	1.218059	1.313702	-1.683441
N	0.399311	1.455004	1.771102
N	-0.097518	2.722254	3.937519
H	-0.052707	3.175325	4.833766
H	0.347881	3.165353	3.148632
N	0.021407	0.657280	2.823091
C	0.990978	1.723490	-0.467485
C	1.585832	2.362586	-2.496805
H	1.806699	2.174030	-3.540122
C	0.577221	0.860063	0.648393
C	-0.191962	1.363357	3.930423
C	1.639537	3.576487	-1.897349
H	1.900760	4.529066	-2.335267
C	0.394815	-0.609624	0.411760
H	0.601510	-0.864410	-0.626535
H	-0.627626	-0.908785	0.657082
H	1.062561	-1.182852	1.060505

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
S1	C14	1.718528
S1	C9	1.734334
S2	C13	1.725208
N3	C9	1.303089
N3	C10	1.377307
N4	C12	1.282997
N4	N8	1.373265
N5	C13	1.362193
N5	H6	1.005256
N5	H7	1.008494
N8	C13	1.330509
C9	C12	1.470335
C10	H11	1.082980
C10	C14	1.354912
C12	C16	1.499749
C14	H15	1.080470
C16	H18	1.093191
C16	H19	1.093318
C16	H17	1.088896

Solvation input


CPCM Dielectric	-0.10004165545612Eh
Parameters:
Epsilon	46.8260
Refrac	1.4170
Epsilon function type	CPCM
Radii (Å):
S	2.4900
N	1.8900
H	1.2000
C	1.8500

Total SCF energy

	Value	Units
Total Energy	-1248.68320089038843	Eh
Nuclear Repulsion	826.15711865640878	Eh
Electronic Energy	-2074.74205326171159	Eh
One Electron Energy	-3370.06000380964906	Eh
Two Electron Energy	1295.31795054793747	Eh
Potential Energy	-2494.25353752679439	Eh
Kinetic Energy	1245.57033663640595	Eh
Virial Ratio	2.00249914770963

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	1.277202576	0.725149205	2.002351781
y	-1.636114125	4.938798573	3.302684447
z	-5.834454910	0.635546531	-5.198908379
μ [Debye]			16.462098642

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1248.68320089	Eh
Dispersion correction	-0.0401227	Eh
Final Single Point Energy	-1248.73070748	Eh
CPCM Dielectric	-0.10004166	Eh
Nuclear Repulsion	826.15711866	Eh
Zero point vibrational energy	0.13454659	Eh


Total enthalpy	-1248.58333595	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.01586656	Eh
Rotational entropy	0.01513508	Eh
Translational entropy	0.01984775	Eh
Final entropy	0.05084938	Eh
Final Gibbs free energy	-1248.63418533	Eh

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