| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CNC(=S)N1[C@@H](CC(=N1)[C@H]2C(=c3cc(ccc3=[NH+]C2=O)Cl)c4ccccc4)c5ccccc5 |
| Molar mass | 473.12029 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 6.20578 |
| Number of basis functions | 547 |
| Zero Point Vibrational Energy | 0.46408 |
| InChI | InChI=1/C26H23ClN4OS/c1-28-26(33)31-22(16-8-4-2-5-9-16)15-21(30-31)24-23(17-10-6-3-7-11-17)19-14-18(27)12-13-20(19)29-25(24)32/h2-14,22,24,28,33H,15H2,1H3,(H,29,32)/t22-,24-/m0/s1/f/h29H |
| Number of occupied orbitals | 123 |
| Energy at 0K | -2146.343342 |
| Input SMILES | CNC(=S)N1N=C(C[C@H]1c1ccccc1)[C@@H]1C(=O)[NH+]=c2c(=C1c1ccccc1)cc(cc2)Cl |
| Number of orbitals | 547 |
| Number of virtual orbitals | 424 |
| Standard InChI | InChI=1S/C26H23ClN4OS/c1-28-26(33)31-22(16-8-4-2-5-9-16)15-21(30-31)24-23(17-10-6-3-7-11-17)19-14-18(27)12-13-20(19)29-25(24)32/h2-14,22,24,28,33H,15H2,1H3,(H,29,32)/t22-,24-/m0/s1 |
| Total Energy | -2146.316451 |
| Entropy | 3.038974D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2146.315506 |
| Standard InChI Key | InChIKey=CWUMBBHOJDWVKY-UPVQGACJSA-N |
| Final Isomeric SMILES | CN[C](S)N1N=C(C[C@H]1[C]2[CH][CH][CH][CH][CH]2)[C@H]3[C]([C]4[CH][CH][CH][CH][CH]4)[C]5C=C(Cl)[CH][CH][C]5NC3=O |
| SMILES | C[NH][C](S)N1N=C(C[C@H]1[C]1[CH][CH][CH][CH][CH]1)[C@@H]1C(=O)N[C]2[C]([C]1[C]1[CH][CH][CH][CH][CH]1)[CH]=[C]([CH][CH]2)Cl |
| Gibbs energy | -2146.406113 |
| Thermal correction to Energy | 0.490972 |
| Thermal correction to Enthalpy | 0.491916 |
| Thermal correction to Gibbs energy | 0.401309 |
