| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(sc1)[C@H](CNC(=O)c2ccc3c(c2)C(=O)N(C3=O)C[C@@H]4CCCO4)[NH+]5CCCC5 |
| Molar mass | 454.18005 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.22869 |
| Number of basis functions | 540 |
| Zero Point Vibrational Energy | 0.53914 |
| InChI | InChI=1/C24H28N3O4S/c28-22(25-14-20(21-6-4-12-32-21)26-9-1-2-10-26)16-7-8-18-19(13-16)24(30)27(23(18)29)15-17-5-3-11-31-17/h4,6-8,12-13,17,20,26H,1-3,5,9-11,14-15H2,(H,25,28)/t17-,20-/m0/s1/f/h25H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1784.764511 |
| Input SMILES | O=C(c1ccc2c(c1)C(=O)N(C2=O)C[C@@H]1CCCO1)NC[C@@H](c1cccs1)[NH+]1CCCC1 |
| Number of orbitals | 540 |
| Number of virtual orbitals | 420 |
| Standard InChI | InChI=1S/C24H28N3O4S/c28-22(25-14-20(21-6-4-12-32-21)26-9-1-2-10-26)16-7-8-18-19(13-16)24(30)27(23(18)29)15-17-5-3-11-31-17/h4,6-8,12-13,17,20,26H,1-3,5,9-11,14-15H2,(H,25,28)/t17-,20-/m0/s1 |
| Total Energy | -1784.737322 |
| Entropy | 3.073419D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1784.736378 |
| Standard InChI Key | InChIKey=CIHDCTXVVUUNHN-PXNSSMCTSA-N |
| Final Isomeric SMILES | O=C(NC[C@H]([NH]1CCCC1)c2sccc2)[C]3[CH][CH][C]4[C]([CH]3)C(=O)N(C[C@@H]5CCCO5)C4=O |
| SMILES | O=C([C]1[CH][CH][C]2[C]([CH]1)C(=O)N(C2=O)C[C@@H]1CCCO1)NC[C@@H](C1=[CH][CH]=CS1)[NH]1CCCC1 |
| Gibbs energy | -1784.828012 |
| Thermal correction to Energy | 0.566328 |
| Thermal correction to Enthalpy | 0.567273 |
| Thermal correction to Gibbs energy | 0.475638 |
