| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C=CCn1c(=O)c2ccccc2nc1S[C@H]3C(=c4cc(ccc4=[NH+]C3=O)Cl)c5ccccc5 |
| Molar mass | 472.08865 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 6.55354 |
| Number of basis functions | 541 |
| Zero Point Vibrational Energy | 0.425678 |
| InChI | InChI=1/C26H19ClN3O2S/c1-2-14-30-25(32)18-10-6-7-11-20(18)29-26(30)33-23-22(16-8-4-3-5-9-16)19-15-17(27)12-13-21(19)28-24(23)31/h2-13,15,23H,1,14H2,(H,28,31)/t23-/m0/s1/f/h28H |
| Number of occupied orbitals | 122 |
| Energy at 0K | -2165.077218 |
| Input SMILES | C=CCn1c(nc2c(c1=O)cccc2)S[C@@H]1C(=O)[NH+]=c2c(=C1c1ccccc1)cc(cc2)Cl |
| Number of orbitals | 541 |
| Number of virtual orbitals | 419 |
| Standard InChI | InChI=1S/C26H19ClN3O2S/c1-2-14-30-25(32)18-10-6-7-11-20(18)29-26(30)33-23-22(16-8-4-3-5-9-16)19-15-17(27)12-13-21(19)28-24(23)31/h2-13,15,23H,1,14H2,(H,28,31)/t23-/m0/s1 |
| Total Energy | -2165.051396 |
| Entropy | 2.887204D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2165.050451 |
| Standard InChI Key | InChIKey=ARRZJHVHZHJOML-QHCPKHFHSA-N |
| Final Isomeric SMILES | Cl[C]1[CH][CH][C]2NC(=O)[C@@H](SC3=N[C]4[CH][CH][CH][CH][C]4C(=O)N3CC=C)[C]([C]5[CH][CH][CH][CH][CH]5)[C]2[CH]1 |
| SMILES | C=CCN1C(=N[C]2[C]([CH][CH][CH][CH]2)C1=O)S[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 | -2165.136533 |
| Thermal correction to Energy | 0.451501 |
| Thermal correction to Enthalpy | 0.452445 |
| Thermal correction to Gibbs energy | 0.366364 |
