| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)S(=O)(=O)n2cc(c3c2cccc3)CCCC(=O)NNc4ccc(cc4)Cl |
| Molar mass | 481.12269 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.72936 |
| Number of basis functions | 551 |
| Zero Point Vibrational Energy | 0.483578 |
| InChI | InChI=1/C25H24ClN3O3S/c1-18-9-15-22(16-10-18)33(31,32)29-17-19(23-6-2-3-7-24(23)29)5-4-8-25(30)28-27-21-13-11-20(26)12-14-21/h2-3,6-7,9-17,27H,4-5,8H2,1H3,(H,28,30)/f/h28H |
| Number of occupied orbitals | 126 |
| Energy at 0K | -2205.048948 |
| Input SMILES | O=C(NNc1ccc(cc1)Cl)CCCc1cn(c2c1cccc2)S(=O)(=O)c1ccc(cc1)C |
| Number of orbitals | 551 |
| Number of virtual orbitals | 425 |
| Standard InChI | InChI=1S/C25H24ClN3O3S/c1-18-9-15-22(16-10-18)33(31,32)29-17-19(23-6-2-3-7-24(23)29)5-4-8-25(30)28-27-21-13-11-20(26)12-14-21/h2-3,6-7,9-17,27H,4-5,8H2,1H3,(H,28,30) |
| Total Energy | -2205.020493 |
| Entropy | 3.290089D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2205.019549 |
| Standard InChI Key | InChIKey=LALLAEBRTQTDNM-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)[S](=O)(=O)N2C=C(CCCC(=O)NN[C]3[CH][CH][C](Cl)[CH][CH]3)[C]4[CH][CH][CH][CH][C]24 |
| SMILES | O=C(NN[C]1[CH][CH][C]([CH][CH]1)Cl)CCC[C]1=CN([C]2[C]1[CH][CH][CH][CH]2)S(=O)(=O)[C]1[CH][CH][C]([CH][CH]1)C |
| Gibbs energy | -2205.117643 |
| Thermal correction to Energy | 0.512033 |
| Thermal correction to Enthalpy | 0.512978 |
| Thermal correction to Gibbs energy | 0.414884 |
