| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)[NH+]1CCc2c(sc3c2C(=N[C@H](N3)c4ccc(cc4)OC(=O)c5ccc(cc5)C(C)(C)C)O)C1 |
| Molar mass | 504.23209 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.89426 |
| Number of basis functions | 612 |
| Zero Point Vibrational Energy | 0.633075 |
| InChI | InChI=1/C29H36N3O3S/c1-17(2)32-15-14-22-23(16-32)36-27-24(22)26(33)30-25(31-27)18-8-12-21(13-9-18)35-28(34)19-6-10-20(11-7-19)29(3,4)5/h6-13,17,24-25,27,31-32H,14-16H2,1-5H3,(H,30,33)/t24-,25-,27-/m1/s1/f/h33H |
| Number of occupied orbitals | 134 |
| Energy at 0K | -1902.611374 |
| Input SMILES | O=C(c1ccc(cc1)C(C)(C)C)Oc1ccc(cc1)[C@@H]1N=C(O)c2c(N1)sc1c2CC[NH+](C1)C(C)C |
| Number of orbitals | 612 |
| Number of virtual orbitals | 478 |
| Standard InChI | InChI=1S/C29H36N3O3S/c1-17(2)32-15-14-22-23(16-32)36-27-24(22)26(33)30-25(31-27)18-8-12-21(13-9-18)35-28(34)19-6-10-20(11-7-19)29(3,4)5/h6-13,17,24-25,27,31-32H,14-16H2,1-5H3,(H,30,33)/t24-,25-,27-/m1/s1 |
| Total Energy | -1902.579624 |
| Entropy | 3.385611D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1902.57868 |
| Standard InChI Key | InChIKey=IGRUDTYNPHITFG-RGSZASNESA-N |
| Final Isomeric SMILES | CC(C)[NH]1CCC2=C(C1)S[C@H]3N[C@@H](N=C(O)[C@@H]23)c4ccc(OC(=O)c5ccc(cc5)C(C)(C)C)cc4 |
| SMILES | OC1=N[C@H](N[C@H]2[C@@H]1C1=C(S2)C[NH](CC1)C(C)C)c1ccc(cc1)OC(=O)c1ccc(cc1)C(C)(C)C |
| Gibbs energy | -1902.679622 |
| Thermal correction to Energy | 0.664825 |
| Thermal correction to Enthalpy | 0.665769 |
| Thermal correction to Gibbs energy | 0.564827 |
