| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](c1nnc(n1c2ccc(cc2)Cl)SCC(=O)Nc3ccc4ccccc4c3)[NH+](C)C |
| Molar mass | 466.14684 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.14867 |
| Number of basis functions | 538 |
| Zero Point Vibrational Energy | 0.494866 |
| InChI | InChI=1/C24H25ClN5OS/c1-16(29(2)3)23-27-28-24(30(23)21-12-9-19(25)10-13-21)32-15-22(31)26-20-11-8-17-6-4-5-7-18(17)14-20/h4-14,16,29H,15H2,1-3H3,(H,26,31)/t16-/m0/s1/f/h26H |
| Number of occupied orbitals | 122 |
| Energy at 0K | -2126.801878 |
| Input SMILES | O=C(Nc1ccc2c(c1)cccc2)CSc1nnc(n1c1ccc(cc1)Cl)[C@@H]([NH+](C)C)C |
| Number of orbitals | 538 |
| Number of virtual orbitals | 416 |
| Standard InChI | InChI=1S/C24H25ClN5OS/c1-16(29(2)3)23-27-28-24(30(23)21-12-9-19(25)10-13-21)32-15-22(31)26-20-11-8-17-6-4-5-7-18(17)14-20/h4-14,16,29H,15H2,1-3H3,(H,26,31)/t16-/m0/s1 |
| Total Energy | -2126.774062 |
| Entropy | 3.120845D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2126.773118 |
| Standard InChI Key | InChIKey=RWHHRMRBWBTGGM-INIZCTEOSA-N |
| Final Isomeric SMILES | C[C@@H]([C]1[N][N][C](SCC(=O)NC2=C[C]3C=CC=C[C]3C=C2)N1[C]4[CH][CH][C](Cl)[CH][CH]4)[NH](C)C |
| SMILES | O=C(N[C]1[CH]=[CH][C]2[C]([CH]=1)[CH]=[CH][CH]=[CH]2)CS[C]1[N][N][C]([N@@]1[C]1[CH][CH][C]([CH][CH]1)Cl)[C@@H]([NH](C)C)C |
| Gibbs energy | -2126.866166 |
| Thermal correction to Energy | 0.522682 |
| Thermal correction to Enthalpy | 0.523626 |
| Thermal correction to Gibbs energy | 0.430578 |
