| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](c1[nH]c(=O)c2c(csc2n1)c3ccccc3)[NH+]4CC[C@@H]5CCCC[C@@H]5C4 |
| Molar mass | 394.19531 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.86677 |
| Number of basis functions | 480 |
| Zero Point Vibrational Energy | 0.51812 |
| InChI | InChI=1/C23H28N3OS/c1-15(26-12-11-16-7-5-6-10-18(16)13-26)21-24-22(27)20-19(14-28-23(20)25-21)17-8-3-2-4-9-17/h2-4,8-9,14-16,18,26H,5-7,10-13H2,1H3,(H,24,25,27)/t15-,16+,18-/m1/s1/f/h24H |
| Number of occupied orbitals | 105 |
| Energy at 0K | -1522.324295 |
| Input SMILES | O=c1[nH]c(nc2c1c(cs2)c1ccccc1)[C@H]([NH+]1CC[C@H]2[C@@H](C1)CCCC2)C |
| Number of orbitals | 480 |
| Number of virtual orbitals | 375 |
| Standard InChI | InChI=1S/C23H28N3OS/c1-15(26-12-11-16-7-5-6-10-18(16)13-26)21-24-22(27)20-19(14-28-23(20)25-21)17-8-3-2-4-9-17/h2-4,8-9,14-16,18,26H,5-7,10-13H2,1H3,(H,24,25,27)/t15-,16+,18-/m1/s1 |
| Total Energy | -1522.302005 |
| Entropy | 2.567231D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1522.301061 |
| Standard InChI Key | InChIKey=PJALBPFEYZVJNY-SOLBZPMBSA-N |
| Final Isomeric SMILES | C[C@@H]([NH]1CC[C@@H]2CCCC[C@@H]2C1)C3=N[C]4SC=C([C]5[CH][CH][CH][CH][CH]5)[C]4C(=O)N3 |
| SMILES | C[C@H](C1=N[C]2[C]([C](=CS2)[C]2[CH][CH][CH][CH][CH]2)C(=O)N1)[NH]1CC[C@H]2[C@@H](C1)CCCC2 |
| Gibbs energy | -1522.377603 |
| Thermal correction to Energy | 0.54041 |
| Thermal correction to Enthalpy | 0.541355 |
| Thermal correction to Gibbs energy | 0.464813 |
