GENERAL INFO
| Title: | hl |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/342822 |
| Program: | AMS 2024.101 |
| Author: | Zlatar, Matija |
| Formula: | C6H8N4S2 |
| Calculation type: | Geometry optimization Frequencies (Solvation) |
| Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
| Temperature | 298.150000 K |
| Pressure | 1.000000 atm |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 1 |
Solvation input
| Solvent name: | DMSO | |
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 3.04000 | Å |
| Dielectric Constant (EPSL) | 46.70000 | |
| 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 | |
| COSMO surface area: | 746.22114615 | |
| COSMO surface volume: | 1316.01193239 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -108.859335 | eV |
| Kinetic Energy | 111.643895 | eV |
| Coulomb (Steric+OrbInt) Energy | -10.532953 | eV |
| XC Energy | -111.965605 | eV |
| Solvation | -1.353822 | eV |
| Dispersion Energy | -0.908242 | eV |
| Total Bonding Energy | -121.976069 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000002317601 |
| Orthogonalized Fragments: | 0.00043410345106 |
| SCF: | 0.00111210075751 |
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.84584608 | -2.96702217 | 2.50037007 | 3.880086 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -26.71747442 | 15.21659150 | 46.36893840 | -37.97660256 | -8.14371737 | 64.69407698 |
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 3.806273 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 41.785865 | 32.015540 | 42.049419 | 115.844549 |
| Internal Energy (kcal.mol-1): | 0.888729 | 0.888729 | 94.187573 | 95.965032 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.980671 | 2.980671 | 40.775574 | 46.736916 | |
| G (kJ.mol-1 // kcal.mol-1) | -11509.4 // -2750.8 |
Timing
| Factor | |
|---|---|
| Cpu | 593.79442800 |
| System | 8.33175300 |
| Elapsed | 607.98695016 |
Input file
Report data
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