GENERAL INFO

Title: frq_dfTHIO_0_1_2220290_out
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5031
Program: ADF 2019
Author: Swart, Marcel
Formula: C12H10S
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 -121.8933 eV
Kinetic Energy 140.1074 eV
Coulomb (Steric+OrbInt) Energy -30.3089 eV
XC Energy -129.7067 eV
Solvation -0.0928 eV
Dispersion Energy -0.7412 eV
Total Bonding Energy -142.6355 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 9.53148276
quad-xy 0.43952400
quad-xz -4.84118358
quad-yy -2.78323088
quad-yz 0.17626077
quad-zz -6.74825189

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 4.819731 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 41.569 31.519 27.104 100.192
Internal Energy (kcal.mol-1): 0.889 0.889 115.646 117.424
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 35.107 41.068
G (kJ.mol-1 // kcal.mol-1) -13393.4 // -3201.1

Timing

Factor
Cpu 1054.86
System 73.04
Elapsed 1172.60


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