| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)[C@@H]2c3ccsc3CC[NH+]2CCC(=O)N4CCN([C@@H](C4)C)C(=O)c5ccccc5Cl |
| Molar mass | 522.1982 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.20529 |
| Number of basis functions | 614 |
| Zero Point Vibrational Energy | 0.621095 |
| InChI | InChI=1/C29H33ClN3O2S/c1-20-7-9-22(10-8-20)28-24-13-18-36-26(24)11-14-31(28)15-12-27(34)32-16-17-33(21(2)19-32)29(35)23-5-3-4-6-25(23)30/h3-10,13,18,21,28,31H,11-12,14-17,19H2,1-2H3/t21-,28-/m1/s1 |
| Number of occupied orbitals | 138 |
| Energy at 0K | -2286.662074 |
| Input SMILES | Cc1ccc(cc1)[C@H]1[NH+](CCC(=O)N2CCN([C@@H](C2)C)C(=O)c2ccccc2Cl)CCc2c1ccs2 |
| Number of orbitals | 614 |
| Number of virtual orbitals | 476 |
| Standard InChI | InChI=1S/C29H33ClN3O2S/c1-20-7-9-22(10-8-20)28-24-13-18-36-26(24)11-14-31(28)15-12-27(34)32-16-17-33(21(2)19-32)29(35)23-5-3-4-6-25(23)30/h3-10,13,18,21,28,31H,11-12,14-17,19H2,1-2H3/t21-,28-/m1/s1 |
| Total Energy | -2286.630773 |
| Entropy | 3.399229D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2286.629829 |
| Standard InChI Key | InChIKey=RXNSEQGAVNQJME-LYZGTLIUSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)[C@H]2[NH](CCC(=O)N3CCN([C@H](C)C3)C(=O)[C]4[CH][CH][CH][CH][C]4Cl)CCc5sccc25 |
| SMILES | C[C@@H]1C[N]([C](=O)CC[NH]2CC[C]3=[C]([CH]=[CH][S]3)[C@H]2[C]2[CH][CH][C]([CH][CH]2)C)CCN1C(=O)[C]1[CH][CH][CH][CH][C]1Cl |
| Gibbs energy | -2286.731177 |
| Thermal correction to Energy | 0.652396 |
| Thermal correction to Enthalpy | 0.65334 |
| Thermal correction to Gibbs energy | 0.551992 |
