GENERAL INFO

Title: frq_thio_0_1_2219978_out
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5014
Program: ADF 2019
Author: Swart, Marcel
Formula: C7H8S
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 -73.6153 eV
Kinetic Energy 91.4467 eV
Coulomb (Steric+OrbInt) Energy -26.3365 eV
XC Energy -83.6474 eV
Solvation -0.1193 eV
Dispersion Energy -0.4468 eV
Total Bonding Energy -92.7186 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 5.85851379
quad-xy -5.44875628
quad-xz 0.00245610
quad-yy 2.44397813
quad-yz 0.00132941
quad-zz -8.30249192

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.413719 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 40.360 28.674 18.427 87.461
Internal Energy (kcal.mol-1): 0.889 0.889 81.817 83.595
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 23.348 29.310
G (kJ.mol-1 // kcal.mol-1) -8702.8 // -2080

Timing

Factor
Cpu 379.16
System 29.04
Elapsed 428.65


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