GENERAL INFO

Title: frq_thioO_0_1_2220298_out
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5015
Program: ADF 2019
Author: Swart, Marcel
Formula: C7H8OS
Calculation type: Single point (Solvation)
Method(s): DFT ( 4. 2. 1 )
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM
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 -82.2621 eV
Kinetic Energy 96.8401 eV
Coulomb (Steric+OrbInt) Energy -21.3168 eV
XC Energy -91.0580 eV
Solvation -0.4510 eV
Dispersion Energy -0.5034 eV
Total Bonding Energy -98.7512 eV

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.)

Quadrupole Moment (Buckingham convention)

quad-xx 0.01510339
quad-xy 11.08505204
quad-xz -2.95067440
quad-yy 2.37301638
quad-yz 1.58880962
quad-zz -2.38811977

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.499614 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 40.722 29.296 17.686 87.704
Internal Energy (kcal.mol-1): 0.889 0.889 83.923 85.701
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 25.314 31.275
G (kJ.mol-1 // kcal.mol-1) -9276.4 // -2217.1

Timing

Factor
Cpu 445.62
System 39.68
Elapsed 513.09


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