1_2DITHIOLE3THIONE_3

Title:	1_2DITHIOLE3THIONE_3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286208
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C3H3S3
Calculation type:	Geometry optimization Minimum
Method:	( Grid 0.1 )

JOB |

Atomic coordinates [Å]

9
1_2DITHIOLE3THIONE_3
C	1.309636	1.333863	-0.000120
C	-0.052976	1.410690	-0.000089
C	-0.730925	0.184427	-0.000106
S	0.257692	-1.188152	-0.000273
H	1.975524	2.188310	-0.000098
H	-0.580038	2.355030	-0.000059
S	2.021741	-0.188492	0.000208
S	-2.445141	0.099117	0.000196
H	-2.554226	-1.237309	0.000550

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	S7	1.680672
C1	C2	1.364776
C1	H5	1.083276
C2	C3	1.401191
C2	H6	1.081468
C3	S8	1.716337
C3	S4	1.691549
S4	S7	2.027607
S8	H9	1.340871

Total SCF energy

	Value	Units
Total Energy	-1310.46264044	Eh
Nuclear Repulsion	408.87964223	Eh
Electronic Energy	-1719.34228268	Eh
One Electron Energy	-2605.13789729	Eh
Two Electron Energy	885.79561461	Eh
Potential Energy	-2618.16446087	Eh
Kinetic Energy	1307.70182042	Eh
Virial Ratio	2.00211120
Dispersion correction	-0.001866902	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.07896	1.30975	0.23079
y	3.18794	-2.84431	0.34363
z	0.00035	-0.00020	0.00015
μ [Debye]			1.05215

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1310.46264044	Eh
Nuclear Repulsion	408.87964223	Eh
Zero point vibrational energy	0.05288621	Eh
Dispersion correction	-0.001866902	Eh

Report data

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