| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](Oc4cc(n2cnc3cc(c1ccncc1)ccc23)sc4C(N)=O)c5ccccc5Cl |
| Molar mass | 474.09173 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.55684 |
| Number of basis functions | 541 |
| Zero Point Vibrational Energy | 0.424597 |
| InChI | InChI=1/C25H19ClN4O2S/c1-15(18-4-2-3-5-19(18)26)32-22-13-23(33-24(22)25(27)31)30-14-29-20-12-17(6-7-21(20)30)16-8-10-28-11-9-16/h2-15H,1H3,(H2,27,31)/t15-/m1/s1/f/h27H2 |
| Number of occupied orbitals | 123 |
| Energy at 0K | -2181.868718 |
| Input SMILES | NC(=O)c1sc(cc1O[C@@H](c1ccccc1Cl)C)n1cnc2c1ccc(c2)c1ccncc1 |
| Number of orbitals | 541 |
| Number of virtual orbitals | 418 |
| Standard InChI | InChI=1S/C25H19ClN4O2S/c1-15(18-4-2-3-5-19(18)26)32-22-13-23(33-24(22)25(27)31)30-14-29-20-12-17(6-7-21(20)30)16-8-10-28-11-9-16/h2-15H,1H3,(H2,27,31)/t15-/m1/s1 |
| Total Energy | -2181.842472 |
| Entropy | 2.971960D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2181.841528 |
| Standard InChI Key | InChIKey=RTDGHNXXZKSIDE-OAHLLOKOSA-N |
| Final Isomeric SMILES | C[C@@H](Oc1cc(sc1C(N)=O)N2C=N[C]3[CH][C]([CH][CH][C]23)[C]4[CH][CH][N][CH][CH]4)[C]5[CH][CH][CH][CH][C]5Cl |
| SMILES | NC(=O)C1=[C]([CH]=[C](S1)N1C=[N][C]2[C]1[CH][CH][C]([CH]2)[C]1[CH][CH][N][CH][CH]1)O[C@@H]([C]1[CH][CH][CH][CH][C]1Cl)C |
| Gibbs energy | -2181.930137 |
| Thermal correction to Energy | 0.450842 |
| Thermal correction to Enthalpy | 0.451786 |
| Thermal correction to Gibbs energy | 0.363178 |
