| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(c(c1)[C@@H](c2c3c(sc2NC(=O)c4ccco4)CCCC3)Nc5cccc[nH+]5)Cl |
| Molar mass | 464.11995 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.64554 |
| Number of basis functions | 534 |
| Zero Point Vibrational Energy | 0.473272 |
| InChI | InChI=1/C25H23ClN3O2S/c26-18-10-3-1-8-16(18)23(28-21-13-5-6-14-27-21)22-17-9-2-4-12-20(17)32-25(22)29-24(30)19-11-7-15-31-19/h1,3,5-8,10-11,13-15,23,27-28H,2,4,9,12H2,(H,29,30)/t23-/m0/s1/f/h29H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -2129.507431 |
| Input SMILES | O=C(c1ccco1)Nc1sc2c(c1[C@H](c1ccccc1Cl)Nc1cccc[nH+]1)CCCC2 |
| Number of orbitals | 534 |
| Number of virtual orbitals | 413 |
| Standard InChI | InChI=1S/C25H23ClN3O2S/c26-18-10-3-1-8-16(18)23(28-21-13-5-6-14-27-21)22-17-9-2-4-12-20(17)32-25(22)29-24(30)19-11-7-15-31-19/h1,3,5-8,10-11,13-15,23,27-28H,2,4,9,12H2,(H,29,30)/t23-/m0/s1 |
| Total Energy | -2129.48185 |
| Entropy | 2.852557D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2129.480906 |
| Standard InChI Key | InChIKey=CNPAOECPYMMBHF-QHCPKHFHSA-N |
| Final Isomeric SMILES | Cl[C]1[CH][CH][CH][CH][C]1[C@H](N[C]2[CH][CH]C=CN2)c3c(NC(=O)c4occc4)sc5CCCCc35 |
| SMILES | O=C(C1=[CH][CH]=CO1)N[C]1SC2=[C]([C]=1[C@H]([C]1[CH][CH][CH][CH][C]1Cl)[NH][C]1[NH]C=[CH][CH][CH]1)CCCC2 |
| Gibbs energy | -2129.565955 |
| Thermal correction to Energy | 0.498853 |
| Thermal correction to Enthalpy | 0.499797 |
| Thermal correction to Gibbs energy | 0.414748 |
