GENERAL INFO

Title: frq_dmTHIOO_0_1_1246823_out
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5029
Program: ADF 2019
Author: Swart, Marcel
Formula: C2H6OS
Calculation type: Single point (Solvation)
Method(s): DFT ( 4. 2. 1 )
Core Treatment : Frozen Orbital(s)
Symmetry : C(S)
Temperature 298.150000 K
Pressure 1.000000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge: 0
Multiplicity: 1

Solvation input

Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 2.76000 Å
Dielectric Constant (EPSL) 37.50000
COSMO equation is solved iteratively- conjugate-gradient
Maximun of Iterations for Charges (NCIX) 1000
Criterion for Charge convergence (CCNV) 1.0E-10
Geometry-dependent empirical factor 0.00000

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -33.9891 eV
Kinetic Energy 47.9569 eV
Coulomb (Steric+OrbInt) Energy -17.1523 eV
XC Energy -44.9909 eV
Solvation -0.5683 eV
Dispersion Energy -0.2153 eV
Total Bonding Energy -48.9592 eV

MOs / SFO gross populations

AllHomo/Lumo range:

MOs Energies

Orbital Energies, all Irreps

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Quadrupole Moment (Buckingham convention)

quad-xx -4.87023237
quad-xy -1.95138544
quad-xz -0.00000000
quad-yy -0.32415127
quad-yz -0.00000000
quad-zz 5.19438364

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.085427 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 38.978 24.945 10.002 73.925
Internal Energy (kcal.mol-1): 0.889 0.889 49.939 51.716
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 13.634 19.595
G (kJ.mol-1 // kcal.mol-1) -4597.2 // -1098.8

Timing

Factor
Cpu 164.60
System 7.05
Elapsed 173.80


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