| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]1C[C@@H](C[NH+](C1)C[C@@H](C)NC(=O)c2ccccc2SCC(=O)N3CCc4c3cccc4)C |
| Molar mass | 466.25282 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.05045 |
| Number of basis functions | 571 |
| Zero Point Vibrational Energy | 0.641775 |
| InChI | InChI=1/C27H36N3O2S/c1-19-14-20(2)16-29(15-19)17-21(3)28-27(32)23-9-5-7-11-25(23)33-18-26(31)30-13-12-22-8-4-6-10-24(22)30/h4-11,19-21,29H,12-18H2,1-3H3,(H,28,32)/t19-,20+,21-/m1/s1/f/h28H |
| Number of occupied orbitals | 125 |
| Energy at 0K | -1753.230507 |
| Input SMILES | C[C@@H]1C[C@H](C)C[NH+](C1)C[C@H](NC(=O)c1ccccc1SCC(=O)N1CCc2c1cccc2)C |
| Number of orbitals | 571 |
| Number of virtual orbitals | 446 |
| Standard InChI | InChI=1S/C27H36N3O2S/c1-19-14-20(2)16-29(15-19)17-21(3)28-27(32)23-9-5-7-11-25(23)33-18-26(31)30-13-12-22-8-4-6-10-24(22)30/h4-11,19-21,29H,12-18H2,1-3H3,(H,28,32)/t19-,20+,21-/m1/s1 |
| Total Energy | -1753.200316 |
| Entropy | 3.228643D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1753.199372 |
| Standard InChI Key | InChIKey=QEPREYPBPSGBCI-QHAWAJNXSA-N |
| Final Isomeric SMILES | C[C@@H]1C[C@H](C)C[NH](C1)C[C@@H](C)NC(=O)[C]2[CH][CH][CH][CH][C]2SCC(=O)N3CC[C]4[CH][CH][CH][CH][C]34 |
| SMILES | C[C@@H]1C[C@H](C)C[NH](C1)C[C@H](NC(=O)[C]1[CH][CH][CH][CH][C]1SC[C]([N]1CC[C]2[C]1[CH][CH][CH][CH]2)=O)C |
| Gibbs energy | -1753.295634 |
| Thermal correction to Energy | 0.671966 |
| Thermal correction to Enthalpy | 0.67291 |
| Thermal correction to Gibbs energy | 0.576648 |
