/MainMechanism/Common OSMe2

Title:	/MainMechanism/Common OSMe2
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/35354
Program:	ADF 2016
Author:	Garay Ruiz, Diego
Formula:	C2H6OS
Calculation type:	Geometry optimization (Solvation)
Method(s):	DFT ( PBEc PBEx )
	PW92 == Not Default ==
Core Treatment :	Frozen Orbital(s)
Symmetry :	C(S)
Temperature	298.150000 K
Pressure	1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

10
/MainMechanism/Common OSMe2
S	0.623652	0.416643	0.000000
C	-0.056444	-0.584412	-1.358221
C	-0.056444	-0.584412	1.358221
H	0.219949	-0.079173	2.290606
H	0.398906	-1.582043	1.320839
H	-1.147437	-0.639717	1.254104
H	0.398906	-1.582043	-1.320839
H	0.219949	-0.079173	-2.290606
H	-1.147437	-0.639717	-1.254104
O	-0.134171	1.730931	0.000000

MOLECULAR INFO

Charge:

0

Solvation input

Division Level for Surface Triangles (NDIV)	3
Final Division Level for Triangles (NFDIV)	1
Radius of the Solvent (RSOL)	3.17000	Å
Minimum Radius for new sphere (RMINSOLV)	0.50000	Å
Overlapping Factor (OFAC)	0.80000
Dielectric Constant (EPSL)	4.80000
COSMO equation is solved iteratively-	conjugate-gradient
Maximun of Iterations for Charges (NCIX)	1000
Criterion for Charge convergence (CCNV)	1.0E-08
Geometry-dependent empirical factor	0.00000

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-34.4664	eV
Kinetic Energy	43.9851	eV
Coulomb (Steric+OrbInt) Energy	-13.0869	eV
XC Energy	-46.3965	eV
Solvation	-0.3611	eV
Dispersion Energy	-0.0751	eV
Total Bonding Energy	-50.4010	eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)


Sum-of-Fragments:	0.00000000000736
Orthogonalized Fragments:	0.00001311001568
SCF:	0.00002271862092

MOs / SFO gross populations

AllHomo/Lumo range:

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
0.74067310	0.82620509	-0.00000000	-6.63873856	0.00000000	5.89806546

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	2.077478	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	38.978	24.934	10.073	73.985
	Internal Energy (kcal.mol-1):	0.889	0.889	49.761	51.538
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	13.663	19.624
	G (kJ.mol-1 // kcal.mol-1)				-4737.1 // -1132.2

Report data

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