| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)[C@@H](c2cccs2)NC(=O)C[NH+]3CCC[C@@H]3c4ccc5c(c4)OCCCO5 |
| Molar mass | 449.18989 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.37046 |
| Number of basis functions | 542 |
| Zero Point Vibrational Energy | 0.551017 |
| InChI | InChI=1/C26H29N2O3S/c29-25(27-26(24-10-5-16-32-24)19-7-2-1-3-8-19)18-28-13-4-9-21(28)20-11-12-22-23(17-20)31-15-6-14-30-22/h1-3,5,7-8,10-12,16-17,21,26,28H,4,6,9,13-15,18H2,(H,27,29)/t21-,26+/m1/s1/f/h27H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1731.709188 |
| Input SMILES | O=C(C[NH+]1CCC[C@@H]1c1ccc2c(c1)OCCCO2)N[C@H](c1cccs1)c1ccccc1 |
| Number of orbitals | 542 |
| Number of virtual orbitals | 423 |
| Standard InChI | InChI=1S/C26H29N2O3S/c29-25(27-26(24-10-5-16-32-24)19-7-2-1-3-8-19)18-28-13-4-9-21(28)20-11-12-22-23(17-20)31-15-6-14-30-22/h1-3,5,7-8,10-12,16-17,21,26,28H,4,6,9,13-15,18H2,(H,27,29)/t21-,26+/m1/s1 |
| Total Energy | -1731.682492 |
| Entropy | 3.093007D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1731.681548 |
| Standard InChI Key | InChIKey=SAJBNILANQVCJE-RLWLMLJZSA-N |
| Final Isomeric SMILES | O=C(C[NH]1CCC[C@@H]1[C]2[CH][CH][C]3OCCCO[C]3[CH]2)N[C@@H]([C]4[CH][CH][CH][CH][CH]4)c5sccc5 |
| SMILES | O=[C]([NH][C@@H]([C]1[CH][CH][CH][CH][CH]1)C1=[CH][CH]=CS1)C[NH]1CCC[C@@H]1[C]1[CH][CH][C]2[C]([CH]1)OCCCO2 |
| Gibbs energy | -1731.773766 |
| Thermal correction to Energy | 0.577712 |
| Thermal correction to Enthalpy | 0.578656 |
| Thermal correction to Gibbs energy | 0.486439 |
