/MainMechanism/Common O2SMe2

Title:	/MainMechanism/Common O2SMe2
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/35353
Program:	ADF 2016
Author:	Garay Ruiz, Diego
Formula:	C2H6O2S
Calculation type:	Geometry optimization (Solvation)
Method(s):	DFT ( PBEc PBEx )
	PW92 == Not Default ==
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM
Temperature	298.150000 K
Pressure	1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

11
/MainMechanism/Common O2SMe2
S	0.991635	0.513200	-0.154680
C	-0.407017	-0.529433	0.241144
C	2.388741	-0.603149	-0.104708
H	3.268770	0.003247	-0.348432
H	2.240911	-1.387815	-0.854326
H	2.473417	-1.019294	0.904772
H	-0.488046	-1.315108	-0.517572
H	-1.286519	0.124502	0.216437
H	-0.263915	-0.947773	1.243134
O	1.150885	1.502222	0.916648
O	0.834956	0.993911	-1.531539

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	-47.3305	eV
Kinetic Energy	46.3338	eV
Coulomb (Steric+OrbInt) Energy	-0.5068	eV
XC Energy	-55.5000	eV
Solvation	-0.4400	eV
Dispersion Energy	-0.1070	eV
Total Bonding Energy	-57.5505	eV

Fit Test

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


Sum-of-Fragments:	0.00000000001128
Orthogonalized Fragments:	0.00002454553903
SCF:	0.00002596303125

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
8.83219265	-6.73476775	-0.42054400	-3.76572230	0.06159158	-5.06647035

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	2.227009	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	39.534	25.838	12.072	77.444
	Internal Energy (kcal.mol-1):	0.889	0.889	53.577	55.355
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	16.367	22.329
	G (kJ.mol-1 // kcal.mol-1)				-5415.3 // -1294.3

Report data

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